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 COc1cc2nc(CNc3ccccc3)nc(N)c2cc1OC

InChI

InChI=1S/C17H18N4O2/c1-22-14-8-12-13(9-15(14)23-2)20-16(21-17(12)18)10-19-11-6-4-3-5-7-11/h3-9,19H,10H2,1-2H3,(H2,18,20,21)

InChIKey XLLNBPJTROVOMS-UHFFFAOYSA-N

Molecular Weight

310.36