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 OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(F)cc2)cn1

InChI

InChI=1S/C23H14F5N5O/c24-17-6-3-15(4-7-17)1-2-16-5-10-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-9-8-18(25)11-20(19)26/h3-12,14,34H,13H2

InChIKey BPGCIZWBROSBMV-UHFFFAOYSA-N

Molecular Weight

471.39