Molecule ID: mol6409
SMILES: Nc1ccnc(O)c1N
InChI: InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.87 | QSARToolbox | 2 » 1 |
| -0.87 | IUPAC digitized pKa | 2 » 1 |
| 4.16 | QSARToolbox | 1 » 0 |
| 4.16 | IUPAC digitized pKa | 1 » 0 |
| 13.43 | IUPAC digitized pKa | 0 » -1 |
| 13.43 | QSARToolbox | 0 » -1 |