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 Nc1ccc2[nH]c3c[nH]c4c5ccccc5nc-4c3c2c1

InChI InChI=1S/C17H12N4/c18-9-5-6-13-11(7-9)15-14(20-13)8-19-16-10-3-1-2-4-12(10)21-17(15)16/h1-8,19-20H,18H2

InChIKey OKSHQNWYOHTQJD-UHFFFAOYSA-N

Molecular Weight

272.31