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 Freemium, a portmanteau of the words "free" and "premium," is a pricing strategy by which a basic product or service is provided free of charge, but money (a premium) is charged for additional features, services, or virtual (online) or physical ...

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 A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bio ...

structure. Available calculations include elemental analysis, names and identifiers ( IUPAC name, SMILES, InChI),

pKa PKA may refer to: * Professionally known as: ** Pen name ** Stage persona * p''K''a, the symbol for the acid dissociation constant at logarithmic scale * Protein kinase A, a class of cAMP-dependent enzymes * Pi Kappa Alpha, the North-American so ...

, logP/logD, and

solubility In chemistry, solubility is the ability of a substance, the solute, to form a solution with another substance, the solvent. Insolubility is the opposite property, the inability of the solute to form such a solution. The extent of the solub ...

. Chemical Search :Structure-based and text-based search against the Chemicalize

database In computing, a database is an organized collection of data stored and accessed electronically. Small databases can be stored on a file system, while large databases are hosted on computer clusters or cloud storage. The design of databases spa ...

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'' :The service was launched with the brand name chemicalize.org. The main purpose was to identify chemical names on websites, but other services were also provided, such as property predictions and chemical search. August 2010 ''ChemSpider integration'' :Predicted chemical properties provided by Chemicalize were integrated to ChemSpider. ChemSpider record pages contain links to access predicted properties on Chemicalize for the considered structure. September 2016 ''Renewed version'' :The platform was renewed using a new brand name Chemicalize. The new version offers enriched functionality in freemium model. May 2018 ''Chemicalize Professional released'' :Embeddable web components and hosted cheminformatics services, for web developers and integrators, based on Chemicalize cloud infrastructure.

List of the predicted structure-based properties

* IUPAC name * InChI name *

* logP and logD *

Solubility In chemistry, solubility is the ability of a substance, the solute, to form a solution with another substance, the solvent. Insolubility is the opposite property, the inability of the solute to form such a solution. The extent of the solub ...

NMR spectroscopy Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. The sample is placed in a magnetic fiel ...

Isoelectric point The isoelectric point (pI, pH(I), IEP), is the pH at which a molecule carries no net 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 ...

* Charge *

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 all matter, considering that matter is made up of elementar ...

*Topology Analysis *Geometry data * Polar Surface Area *

Hydrogen bond In chemistry, a hydrogen bond (or H-bond) is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing ...

Donor-Acceptor *

Refractivity In optics, the refractive index (or refraction index) of an optical medium is a dimensionless number that gives the indication of the light bending ability of that medium. The refractive index determines how much the path of light is bent, or ...

*Structural Framework * Lipinski's Rule of Five

References

External links

ChemicalizeCCblog about the chemicalize.org's beta releaseThe bbgm blog's article about the chemicalize.org ''by Deepak Singh''
* ttps://web.archive.org/web/20111002150443/http://search.sys-con.com/node/1506273 Article on SYS-CON mediabr>Article on Fierce BioTechDrug Discovery Opinion articleUseful Free Tools for HPLC Method DevelopmentWhy is pH adjustment important for sample prep methods?
{{Chemistry software Chemical databases Computational chemistry software

Modules of Chemicalize

Short history

List of the predicted structure-based properties

See also

References

External links