Molecule ID: mol6389

SMILES: c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1

InChI: InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.43 AttenGpKa training set 4 » 3
7.09 AttenGpKa training set 1 » 0
7.70 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization