Molecule ID: mol4883
SMILES: Oc1nc2ncncc2[nH]1
InChI: InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.56 | IUPAC digitized pKa | 1 » 0 |
| 2.58 | QSARToolbox | 1 » 0 |
| 2.58 | AttenGpKa training set | 1 » 0 |
| 8.24 | QSARToolbox | 0 » -1 |
| 8.24 | AttenGpKa training set | 0 » -1 |
| 8.26 | IUPAC digitized pKa | 0 » -1 |
| 12.00 | AttenGpKa training set | -1 » -2 |