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 CC(C)CNc1nc(NC(C)(C)C#N)nc(-c2cc(O)ccc2F)n1

InChI

InChI=1S/C17H21FN6O/c1-10(2)8-20-15-21-14(12-7-11(25)5-6-13(12)18)22-16(23-15)24-17(3,4)9-19/h5-7,10,25H,8H2,1-4H3,(H2,20,21,22,23,24)

InChIKey SXDPYZOSOGORMF-UHFFFAOYSA-N

Molecular Weight

344.39