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 C=CCC1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1

InChI

InChI=1S/C22H21N3O/c1-2-6-15-13-18-20(19(26)14-15)22(24-17-7-4-3-5-8-17)21(25-18)16-9-11-23-12-10-16/h2-5,7-12,15,24-25H,1,6,13-14H2

InChIKey YMXIGQBXFMEYFJ-UHFFFAOYSA-N

Molecular Weight

343.43