Molecule ID: mol3643
SMILES: NC(=O)c1ccccn1
InChI: InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | QSARToolbox | 1 » 0 |
| 2.10 | QSARToolbox | 1 » 0 |
| 2.10 | IUPAC digitized pKa | 1 » 0 |
| 2.10 | OCHEM | 1 » 0 |
| 2.25 | Datawarrior | 1 » 0 |
| 2.25 | OCHEM | 1 » 0 |
| 2.25 | AttenGpKa training set | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |
| 12.10 | QSARToolbox | 0 » -1 |
| 12.12 | QSARToolbox | 0 » -1 |
| 12.12 | Datawarrior | 0 » -1 |
| 12.12 | OCHEM | 0 » -1 |