Molecule ID: mol3645
SMILES: NC(=O)c1ccncc1
InChI: InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.55 | QSARToolbox | 1 » 0 |
| 3.57 | OCHEM | 1 » 0 |
| 3.57 | Datawarrior | 1 » 0 |
| 3.58 | QSARToolbox | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | IUPAC digitized pKa | 1 » 0 |
| 3.61 | OCHEM | 1 » 0 |
| 3.61 | AttenGpKa training set | 1 » 0 |
| 10.52 | Datawarrior | 0 » -1 |
| 10.52 | OCHEM | 0 » -1 |
| 10.52 | QSARToolbox | 0 » -1 |
| 11.47 | IUPAC digitized pKa | 0 » -1 |
| 11.58 | IUPAC digitized pKa | 0 » -1 |