Molecule ID: mol4142
SMILES: Nc1ncnc(O)c1N
InChI: InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.28 | QSARToolbox | 1 » 0 |
| 1.28 | IUPAC digitized pKa | 2 » 1 |
| 1.34 | Datawarrior | 1 » 0 |
| 1.34 | AttenGpKa training set | 1 » 0 |
| 3.54 | QSARToolbox | 1 » 0 |
| 3.54 | IUPAC digitized pKa | 1 » 0 |
| 3.57 | OCHEM | 1 » 0 |
| 3.57 | Datawarrior | 1 » 0 |
| 3.59 | AttenGpKa training set | 1 » 0 |
| 9.86 | OCHEM | 0 » -1 |
| 9.86 | Datawarrior | 0 » -1 |
| 9.88 | AttenGpKa training set | 0 » -1 |
| 9.89 | IUPAC digitized pKa | 0 » -1 |
| 9.89 | QSARToolbox | 0 » -1 |