Molecule ID: mol23948

SMILES: Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1

InChI: InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.02 AttenGpKa training set 3 » 2
3.12 AttenGpKa training set 3 » 2
6.43 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization