Molecule ID: mol4753
SMILES: Nc1nc(N)c2nccnc2n1
InChI: InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | AttenGpKa training set | 2 » 1 |
| 5.30 | IUPAC digitized pKa | 1 » 0 |
| 5.32 | AttenGpKa training set | 1 » 0 |
| 5.32 | QSARToolbox | 1 » 0 |