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 COC1(C#CC(O)(c2ccccc2)c2cccnc2F)CN2CCC1CC2

InChI

InChI=1S/C22H23FN2O2/c1-27-21(16-25-14-9-17(21)10-15-25)11-12-22(26,18-6-3-2-4-7-18)19-8-5-13-24-20(19)23/h2-8,13,17,26H,9-10,14-16H2,1H3

InChIKey RTMQZXMBCBMCJK-UHFFFAOYSA-N

Molecular Weight

366.44