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 CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCc2c(cccc2OC)C1

InChI

InChI=1S/C21H26N2O3/c1-3-13-22(15-16-7-9-18(10-8-16)23(24)25)19-11-12-20-17(14-19)5-4-6-21(20)26-2/h4-10,19H,3,11-15H2,1-2H3/t19-/m1/s1

InChIKey OQFVFESDHDATCZ-LJQANCHMSA-N

Molecular Weight

354.45