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 NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1

InChI

InChI=1S/C20H19N3O/c21-14-19(17-4-2-1-3-5-17)23-20(24)18-8-6-15(7-9-18)16-10-12-22-13-11-16/h1-13,19H,14,21H2,(H,23,24)/t19-/m1/s1

InChIKey MLGGUGPIWDHBAI-LJQANCHMSA-N

Molecular Weight

317.39