Molecule ID: mol4140
SMILES: Nc1cc(O)nc(N)n1
InChI: InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.20 | QSARToolbox | 1 » 0 |
| 1.81 | QSARToolbox | 1 » 0 |
| 3.27 | IUPAC digitized pKa | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 3.30 | IUPAC digitized pKa | 1 » 0 |
| 3.33 | AttenGpKa training set | 1 » 0 |
| 4.20 | QSARToolbox | 1 » 0 |
| 4.20 | IUPAC digitized pKa | 1 » 0 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |
| 10.78 | AttenGpKa training set | 0 » -1 |
| 10.81 | IUPAC digitized pKa | 0 » -1 |
| 10.83 | IUPAC digitized pKa | 0 » -1 |