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(-c2oc3ncnc(N)c3c2-c2ccc(N(C)C)cc2)cc1

InChI

InChI=1S/C21H20N4O2/c1-25(2)15-8-4-13(5-9-15)17-18-20(22)23-12-24-21(18)27-19(17)14-6-10-16(26-3)11-7-14/h4-12H,1-3H3,(H2,22,23,24)

InChIKey AICMELCBVMDBIX-UHFFFAOYSA-N

Molecular Weight

360.42