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 CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1

InChI

InChI=1S/C18H18Cl3N5O/c1-18(2)25-16(22)24-17(23)26(18)11-5-3-4-10(6-11)9-27-15-8-13(20)12(19)7-14(15)21/h3-8H,9H2,1-2H3,(H4,22,23,24,25)

InChIKey HLRBNCZMXWRQDR-UHFFFAOYSA-N

Molecular Weight

426.74