Molecule ID: mol27200

SMILES: Cc1ccc(C(=O)NC#N)cc1

InChI: InChI=1S/C9H8N2O/c1-7-2-4-8(5-3-7)9(12)11-6-10/h2-5H,1H3,(H,11,12)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.40 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization