Molecule ID: mol29959

SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1

InChI: InChI=1S/C19H18N4O2S/c1-13-5-8-15(9-6-13)26(24,25)22-14-7-10-16-17(12-14)21-19(20-16)18-4-3-11-23(18)2/h3-12,22H,1-2H3,(H,20,21)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization