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 CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1c(Br)cc(OC)cc1OC

InChI

InChI=1S/C21H21BrClN3O2/c1-5-26(20-16(22)11-14(27-3)12-19(20)28-4)21-24-13(2)10-18(25-21)15-8-6-7-9-17(15)23/h6-12H,5H2,1-4H3

InChIKey XSDJQDVSQMIYTF-UHFFFAOYSA-N

Molecular Weight

462.78