Molecule ID: mol9675
SMILES: O=C(NO)c1ccncc1
InChI: InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.22 | AttenGpKa training set | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 7.67 | AttenGpKa training set | 0 » -1 |
| 7.67 | QSARToolbox | 0 » -1 |
| 7.80 | IUPAC digitized pKa | 0 » -1 |
| 7.80 | QSARToolbox | 0 » -1 |
| 7.82 | Datawarrior | 0 » -1 |
| 7.82 | OCHEM | 0 » -1 |
| 7.85 | QSARToolbox | 0 » -1 |
| 7.85 | QSARToolbox | 0 » -1 |
| 7.85 | IUPAC digitized pKa | 0 » -1 |