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)CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32

InChI

InChI=1S/C20H19N5O2/c1-20(2)8-15(26)24-9-14-16(18-22-19(27-23-18)11-6-7-11)21-10-25(14)13-5-3-4-12(20)17(13)24/h3-5,10-11H,6-9H2,1-2H3

InChIKey ZSDLFZKXYVEZDI-UHFFFAOYSA-N

Molecular Weight

361.41