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 Cc1n(CC(C)C)c2c([n+]1C1CC1)C(=O)c1ccccc1C2=O.[Br-]

InChI

InChI=1S/C19H21N2O2.BrH/c1-11(2)10-20-12(3)21(13-8-9-13)17-16(20)18(22)14-6-4-5-7-15(14)19(17)23;/h4-7,11,13H,8-10H2,1-3H3;1H/q+1;/p-1

InChIKey YBRPNPJPOHCIBD-UHFFFAOYSA-M

Molecular Weight

389.29