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 COCC#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC

InChI

InChI=1S/C18H22N4O3/c1-11(2)13-9-14(24-4)12(6-5-7-23-3)8-15(13)25-16-10-21-18(20)22-17(16)19/h8-11H,7H2,1-4H3,(H4,19,20,21,22)

InChIKey FLMDGOYDDLWLNN-UHFFFAOYSA-N

Molecular Weight

342.4