Molecule ID: mol13616
SMILES: O/N=C/c1ccccn1
InChI: InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H/b8-5+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | QSARToolbox | 1 » 0 |
| 3.40 | Datawarrior | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 10.10 | AttenGpKa training set | 0 » -1 |
| 10.14 | Datawarrior | 0 » -1 |
| 10.18 | QSARToolbox | 0 » -1 |
| 10.20 | QSARToolbox | 0 » -1 |