Molecule ID: mol8122
SMILES: Nc1nc2cncnc2nc1N
InChI: InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.35 | IUPAC digitized pKa | 2 » 1 |
| -0.35 | AttenGpKa training set | 2 » 1 |
| 3.49 | IUPAC digitized pKa | 1 » 0 |
| 3.54 | AttenGpKa training set | 1 » 0 |