Molecule ID: mol3716
SMILES: NNC(=O)c1cccnc1
InChI: InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.64 | Datawarrior | 2 » 1 |
| 1.84 | AttenGpKa training set | 2 » 1 |
| 1.86 | IUPAC digitized pKa | 2 » 1 |
| 1.86 | QSARToolbox | 2 » 1 |
| 1.86 | QSARToolbox | 2 » 1 |
| 3.27 | Datawarrior | 1 » 0 |
| 3.27 | OCHEM | 1 » 0 |
| 3.29 | QSARToolbox | 1 » 0 |
| 3.29 | QSARToolbox | 1 » 0 |
| 3.29 | IUPAC digitized pKa | 1 » 0 |
| 3.29 | OCHEM | 1 » 0 |
| 3.29 | OCHEM | 1 » 0 |
| 3.37 | AttenGpKa training set | 1 » 0 |
| 10.67 | QSARToolbox | 0 » -1 |
| 11.47 | IUPAC digitized pKa | 0 » -1 |
| 11.47 | QSARToolbox | 0 » -1 |
| 11.47 | QSARToolbox | 0 » -1 |
| 11.49 | AttenGpKa training set | 0 » -1 |
| 11.49 | IUPAC digitized pKa | 0 » -1 |
| 11.50 | Datawarrior | 0 » -1 |
| 11.50 | OCHEM | 0 » -1 |
| 11.55 | QSARToolbox | 0 » -1 |
| 12.32 | QSARToolbox | 0 » -1 |