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 COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1

InChI

InChI=1S/C21H15F3N6O/c1-29-10-14(8-26-29)13-7-17(22)19-27-28-20(30(19)11-13)21(23,24)15-3-4-18-12(5-15)6-16(31-2)9-25-18/h3-11H,1-2H3

InChIKey IWKHVILIVVOFFJ-UHFFFAOYSA-N

Molecular Weight

424.39