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(Nc2nc(-c3ccccc3)nc3ncccc23)cc1OC

InChI

InChI=1S/C21H18N4O2/c1-26-17-11-10-15(13-18(17)27-2)23-21-16-9-6-12-22-20(16)24-19(25-21)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,22,23,24,25)

InChIKey CGZOIAGYXKVWFL-UHFFFAOYSA-N

Molecular Weight

358.4