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 Br.CC1N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1Cl

InChI

InChI=1S/C13H17Cl2N5O2.BrH/c1-8-18-12(16)19-13(17)20(8)22-7-3-6-21-10-5-2-4-9(14)11(10)15;/h2,4-5,8H,3,6-7H2,1H3,(H4,16,17,18,19);1H

InChIKey IXKVSTDHEFIAIY-UHFFFAOYSA-N

Molecular Weight

427.13