Molecule ID: mol3462
SMILES: NNC(=O)c1ccccc1
InChI: InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.97 | IUPAC digitized pKa | 1 » 0 |
| 2.97 | QSARToolbox | 1 » 0 |
| 3.02 | Datawarrior | 1 » 0 |
| 3.02 | OCHEM | 1 » 0 |
| 3.03 | QSARToolbox | 1 » 0 |
| 3.03 | IUPAC digitized pKa | 1 » 0 |
| 3.03 | OCHEM | 1 » 0 |
| 3.05 | IUPAC digitized pKa | 1 » 0 |
| 3.09 | AttenGpKa training set | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 10.94 | QSARToolbox | 0 » -1 |
| 12.44 | AttenGpKa training set | 0 » -1 |
| 12.45 | QSARToolbox | 0 » -1 |
| 12.45 | QSARToolbox | 0 » -1 |
| 12.45 | IUPAC digitized pKa | 0 » -1 |
| 12.45 | Datawarrior | 0 » -1 |
| 12.45 | OCHEM | 0 » -1 |
| 12.52 | IUPAC digitized pKa | 0 » -1 |