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 COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I

InChI

InChI=1S/C16H21IN4O3/c1-9(2)10-6-13(23-3)11(17)7-12(10)24-14-8-20-16(19-4-5-22)21-15(14)18/h6-9,22H,4-5H2,1-3H3,(H3,18,19,20,21)

InChIKey QEDZJVBTAIIIKK-UHFFFAOYSA-N

Molecular Weight

444.27