Molecule ID: mol3420
SMILES: NC(=NO)c1ccccc1
InChI: InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.79 | QSARToolbox | 1 » 0 |
| 4.79 | IUPAC digitized pKa | 1 » 0 |
| 4.79 | OCHEM | 1 » 0 |
| 4.79 | OCHEM | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |
| 4.85 | AttenGpKa training set | 1 » 0 |
| 4.95 | QSARToolbox | 1 » 0 |
| 4.95 | IUPAC digitized pKa | 1 » 0 |
| 4.97 | OCHEM | 1 » 0 |
| 4.97 | Datawarrior | 1 » 0 |
| 4.99 | QSARToolbox | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | IUPAC digitized pKa | 1 » 0 |
| 11.83 | IUPAC digitized pKa | 0 » -1 |
| 12.36 | AttenGpKa training set | 0 » -1 |