Molecule ID: mol3715
SMILES: NNC(=O)c1ccccn1
InChI: InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | QSARToolbox | 2 » 1 |
| 1.13 | AttenGpKa training set | 2 » 1 |
| 2.86 | QSARToolbox | 1 » 0 |
| 2.86 | QSARToolbox | 1 » 0 |
| 2.86 | OCHEM | 1 » 0 |
| 2.86 | IUPAC digitized pKa | 1 » 0 |
| 2.86 | Datawarrior | 1 » 0 |
| 2.97 | AttenGpKa training set | 1 » 0 |
| 11.20 | QSARToolbox | 0 » -1 |
| 11.84 | Datawarrior | 0 » -1 |
| 11.84 | OCHEM | 0 » -1 |
| 12.07 | QSARToolbox | 0 » -1 |
| 12.26 | AttenGpKa training set | 0 » -1 |
| 12.27 | IUPAC digitized pKa | 0 » -1 |
| 12.27 | QSARToolbox | 0 » -1 |
| 12.27 | QSARToolbox | 0 » -1 |