Molecule ID: SAMPL8-14

SMILES: Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl

InChI: InChI=1S/C16H22N4O.ClH/c1-9-5-10(7-12(13(9)21)16(2,3)4)6-11-8-19-15(18)20-14(11)17;/h5,7-8,21H,6H2,1-4H3,(H4,17,18,19,20);1H

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.27 SAMPL8 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization