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 COc1cc(-c2nncn2-c2ccc3c(ccn3C)c2)cc(OC)c1OC

InChI InChI=1S/C20H20N4O3/c1-23-8-7-13-9-15(5-6-16(13)23)24-12-21-22-20(24)14-10-17(25-2)19(27-4)18(11-14)26-3/h5-12H,1-4H3

InChIKey TXHKYLOYOGMNFE-UHFFFAOYSA-N

Molecular Weight

364.41