Molecule ID: mol16649

SMILES: Nc1cc(-c2n[nH]c(N)n2)ccn1

InChI: InChI=1S/C7H8N6/c8-5-3-4(1-2-10-5)6-11-7(9)13-12-6/h1-3H,(H2,8,10)(H3,9,11,12,13)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.36 Baltruschat ChEMBL 2 » 1
6.13 Baltruschat ChEMBL 1 » 0
9.56 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization