Instant Cheminformatics Solutions

Chemicalize is a powerful online platform for chemical calculations, search, text processing, and name-structure conversion using ChemAxon's cutting-edge technology. This service is fully cloud-based, it can be accessed at without any IT or software maintenance costs. All data is handled as confidential information, proprietary compounds can be analysed in a secure environment. The service makes ChemAxon technology, used by top pharma companies, easily accessible for both corporate and academic users.

Calculations and predictions

Calculation view provides structure-based calculations and predictions for any molecule structures. You can give any chemical names or identifiers, or draw a chemical structure as an input. The result page will return the basic properties like the structure itself, its 3D visualization, the molar and exact mass or a check of Lipinski's rule of five. You can pick what further information you want to learn about. Based on your request, Calculation view can list structural properties (like atom count, Hydrogen bond acceptor count, topological polar surface area, polarizability etc.), other chemical names and identifiers (like IUPAC name, SMILES, InChI, etc.) and pKa, isoelectric point, logP, logD, solubility, H-NMR and Geometrical values. You can retrieve the results of a previous search in your activity history. Batch calculation processes are also available for files containing multiple molecules (SDF, MRV, SMILES, etc.).

Calculation view of Chemicalize, listing basic properties and pKa value

Chemical search

The chemical structure search view lets you perform text- and structure-based searches against the our molecule database that contains millions of structures extracted from US patents and Wikipedia pages. The search function runs a substructure query, and the results will allow you to learn more detailed information about the hits from our public library.

Substructure Search in Chemicalize's public molecule library


Training & Examples

Support & FAQ