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 CCOC(=O)/C(C#N)=C\Nc1ccc2c(c1)c1ccccc1n2CC

InChI

InChI=1S/C20H19N3O2/c1-3-23-18-8-6-5-7-16(18)17-11-15(9-10-19(17)23)22-13-14(12-21)20(24)25-4-2/h5-11,13,22H,3-4H2,1-2H3/b14-13-

InChIKey DGFZZKPJMPISQU-YPKPFQOOSA-N

Molecular Weight

333.39