Molecule ID: mol31401

SMILES: O=C(Cc1c[nH]cn1)NO

InChI: InChI=1S/C5H7N3O2/c9-5(8-10)1-4-2-6-3-7-4/h2-3,10H,1H2,(H,6,7)(H,8,9)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization