|
Chemicalize
Chemicalize is an online platform for chemical calculations, search, and text processing. It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical property predictions, structure-based and text-based search, chemical text processing, and checking compounds with respect to national regulations of different countries. Modules of Chemicalize Calculations :Chemical property predictions for any molecule structure. Available calculations include elemental analysis, names and identifiers (IUPAC name, SMILES, InChI), pKa, Partition coefficient, logP/logD, and solubility. Chemical Search :Structure-based and text-based search against the Chemicalize Chemical database, database to find web page sources and associated structures of the results. Compliance Checker :Checking compounds with respect to national regulations of several countries on narcotics, psychotropic drugs, explosives, hazardous materials, and toxic agents. Short history Jan ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemicalize Calculation
Chemicalize is an online platform for chemical calculations, search, and text processing. It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical property predictions, structure-based and text-based search, chemical text processing, and checking compounds with respect to national regulations of different countries. Modules of Chemicalize Calculations :Chemical property predictions for any molecule structure. Available calculations include elemental analysis, names and identifiers (IUPAC name, SMILES, InChI), pKa, logP/logD, and solubility. Chemical Search :Structure-based and text-based search against the Chemicalize database to find web page sources and associated structures of the results. Compliance Checker :Checking compounds with respect to national regulations of several countries on narcotics, psychotropic drugs, explosives, hazardous materials, and toxic agents. Short history January 2009 ''Original service launched'' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Acid Dissociation Constant
In chemistry, an acid dissociation constant (also known as acidity constant, or acid-ionization constant; denoted ) is a quantitative property, quantitative measure of the acid strength, strength of an acid in Solution (chemistry), solution. It is the equilibrium constant for a chemical reaction :HA A^- + H^+ known as Dissociation (chemistry), dissociation in the context of acid–base reactions. The chemical species HA is an acid that dissociates into , called the conjugate base of the acid, and a hydron (chemistry), hydrogen ion, . The system is said to be in chemical equilibrium, equilibrium when the concentrations of its components do not change over time, because both forward and backward reactions are occurring at the same rate. The dissociation constant is defined by :K_\text = \mathrm, or by its logarithmic form :\mathrmK_\ce = - \log_ K_\text = \log_\frac where quantities in square brackets represent the molar concentrations of the species at equilibrium. For example ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cheminformatics
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "'' in silico''" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such '' in silico'' techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. History Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical rese ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Refractivity
In optics, the refractive index (or refraction index) of an optical medium is the ratio of the apparent speed of light in the air or vacuum to the speed in the medium. The refractive index determines how much the path of light is bent, or refraction, refracted, when entering a material. This is described by Snell's law of refraction, , where and are the angle of incidence (optics), angle of incidence and angle of refraction, respectively, of a ray crossing the interface between two media with refractive indices and . The refractive indices also determine the amount of light that is reflectivity, reflected when reaching the interface, as well as the critical angle for total internal reflection, their intensity (Fresnel equations) and Brewster's angle. The refractive index, n, can be seen as the factor by which the speed and the wavelength of the radiation are reduced with respect to their vacuum values: the speed of light in a medium is , and similarly the wavelength in that me ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hydrogen Bond
In chemistry, a hydrogen bond (H-bond) is a specific type of molecular interaction that exhibits partial covalent character and cannot be described as a purely electrostatic force. It occurs when a hydrogen (H) atom, Covalent bond, covalently bonded to a more Electronegativity, electronegative donor atom or group (Dn), interacts with another electronegative atom bearing a lone pair of electrons—the hydrogen bond acceptor (Ac). Unlike simple Dipole–dipole attraction, dipole–dipole interactions, hydrogen bonding arises from charge transfer (nB → σ*AH), Atomic orbital, orbital interactions, and quantum mechanical Delocalized electron, delocalization, making it a resonance-assisted interaction rather than a mere electrostatic attraction. The general notation for hydrogen bonding is Dn−H···Ac, where the solid line represents a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond. The most frequent donor and acceptor atoms are nitrogen (N), oxyg ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polar Surface Area
The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms. PSA is a commonly used medicinal chemistry metric for the optimization of a drug's ability to permeate cells. Molecules with a polar surface area of greater than 140 angstroms squared (Å2) tend to be poor at permeating cell membranes. For molecules to penetrate the blood–brain barrier (and thus act on receptors in the central nervous system), a PSA less than 90 Å2 is usually needed. TPSA is a valuable tool in drug discovery and development. By analyzing a drug candidate's TPSA, scientists can predict its potential for oral bioavailability and ability to reach target sites within the body. This prediction hinges on a drug's ability to permeate biological barriers. Permeating these barriers, such as the Blood-Brain Barrier (BBB), the Placental Barrier (P ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polarizability
Polarizability usually refers to the tendency of matter, when subjected to an electric field, to acquire an electric dipole moment in proportion to that applied field. It is a property of particles with an electric charge. When subject to an electric field, the negatively charged electrons and positively charged atomic nuclei are subject to opposite forces and undergo Electric dipole moment, charge separation. Polarizability is responsible for a material's dielectric constant and, at high (optical) frequencies, its refractive index. The polarizability of an atom or molecule is defined as the ratio of its induced dipole moment to the local electric field; in a crystalline solid, one considers the dipole moment per unit cell. Note that the local electric field seen by a molecule is generally different from the macroscopic electric field that would be measured externally. This discrepancy is taken into account by the Clausius–Mossotti relation (below) which connects the bulk behavi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Partial Charge
In atomic physics, a partial charge (or net atomic charge) is a non-integer charge value when measured in elementary charge units. It is represented by the Greek lowercase delta (𝛿), namely 𝛿− or 𝛿+. Partial charges are created due to the asymmetric distribution of electrons in chemical bonds. For example, in a polar covalent bond like HCl, the shared electron oscillates between the bonded atoms. The resulting partial charges are a property only of zones within the distribution, and not the assemblage as a whole. For example, chemists often choose to look at a small space surrounding the nucleus of an atom: When an electrically neutral atom bonds chemically to another neutral atom that is more electronegative, its electrons are partially drawn away. This leaves the region about that atom's nucleus with a partial positive charge, and it creates a partial negative charge on the atom to which it is bonded. In such a situation, the distributed charges taken as a group ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Isoelectric Point
The isoelectric point (pI, pH(I), IEP), is the pH at which a molecule carries no net electric charge, electrical charge or is electrically neutral in the statistical mean. The standard nomenclature to represent the isoelectric point is pH(I). However, pI is also used. For concision, brevity, this article uses pI. The net charge on the molecule is affected by pH of its surrounding environment and can become more positively or negatively charged due to the gain or loss, respectively, of protons#In Physics and biochemistry, protons (H+). Surfaces naturally charge to form a double layer (interfacial), double layer. In the common case when the surface charge-determining ions are H+/HO−, the net surface charge is affected by the pH of the liquid in which the solid is submerged. The pI value can affect the solubility of a molecule at a given pH. Such molecules have minimum solubility in water or salt solutions at the pH that corresponds to their pI and often precipitate out of Solutio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nuclear Magnetic Resonance Spectroscopy
Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a Spectroscopy, spectroscopic technique based on re-orientation of Atomic nucleus, atomic nuclei with non-zero nuclear spins in an external magnetic field. This re-orientation occurs with absorption of electromagnetic radiation in the radio frequency region from roughly 4 to 900 MHz, which depends on the Isotope, isotopic nature of the nucleus and increases proportionally to the strength of the external magnetic field. Notably, the resonance frequency of each NMR-active nucleus depends on its chemical environment. As a result, NMR spectra provide information about individual functional groups present in the sample, as well as about connections between nearby nuclei in the same molecule. As the NMR spectra are unique or highly characteristic to individual compounds and functional groups, NMR spectroscopy is one of the most important methods to identify ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
