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 CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1

InChI

InChI=1S/C20H22N4O2/c1-2-11-22-24-19(25)15-9-7-14(8-10-15)13-21-20(26)18-12-16-5-3-4-6-17(16)23-18/h3-10,12,22-23H,2,11,13H2,1H3,(H,21,26)(H,24,25)

InChIKey XGCLYPPRQZTIBB-UHFFFAOYSA-N

Molecular Weight

350.42