Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES COc1ccc(-c2ncn3c2c(=O)n(C(C)C)c2ccccc23)cc1

InChI InChI=1S/C20H19N3O2/c1-13(2)23-17-7-5-4-6-16(17)22-12-21-18(19(22)20(23)24)14-8-10-15(25-3)11-9-14/h4-13H,1-3H3

InChIKey AJSBECYNSFDQSQ-UHFFFAOYSA-N

Molecular Weight

333.39