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 COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C

InChI InChI=1S/C16H17N3O2S/c1-10-8-17-14(11(2)15(10)21-3)9-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-8H,9H2,1-3H3,(H,18,19)

InChIKey JDVPIZHFGBVEBT-UHFFFAOYSA-N

Molecular Weight

315.4