Molecule ID: mol13615
SMILES: O/N=C/c1ccncc1
InChI: InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H/b8-5+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.58 | QSARToolbox | 1 » 0 |
| 4.58 | Datawarrior | 1 » 0 |
| 9.91 | QSARToolbox | 0 » -1 |
| 9.91 | Datawarrior | 0 » -1 |
| 9.91 | AttenGpKa training set | 0 » -1 |
| 10.20 | QSARToolbox | 0 » -1 |
| 10.20 | QSARToolbox | 0 » -1 |