Molecule ID: mol3717
SMILES: NNC(=O)c1ccncc1
InChI: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.67 | Datawarrior | 2 » 1 |
| 1.75 | IUPAC digitized pKa | 2 » 1 |
| 1.79 | QSARToolbox | 2 » 1 |
| 1.82 | IUPAC digitized pKa | 2 » 1 |
| 1.82 | QSARToolbox | 2 » 1 |
| 1.85 | Datawarrior | 2 » 1 |
| 1.85 | QSARToolbox | 2 » 1 |
| 1.99 | AttenGpKa training set | 2 » 1 |
| 3.48 | Datawarrior | 1 » 0 |
| 3.52 | QSARToolbox | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | OCHEM | 1 » 0 |
| 3.54 | QSARToolbox | 1 » 0 |
| 3.57 | IUPAC digitized pKa | 1 » 0 |
| 3.61 | IUPAC digitized pKa | 1 » 0 |
| 3.73 | AttenGpKa training set | 1 » 0 |
| 10.45 | QSARToolbox | 0 » -1 |
| 10.52 | QSARToolbox | 0 » -1 |
| 10.52 | QSARToolbox | 0 » -1 |
| 10.75 | IUPAC digitized pKa | 0 » -1 |
| 10.77 | QSARToolbox | 0 » -1 |
| 10.79 | IUPAC digitized pKa | 0 » -1 |
| 10.90 | AttenGpKa training set | 0 » -1 |
| 11.04 | Datawarrior | 0 » -1 |
| 11.04 | OCHEM | 0 » -1 |
| 11.05 | QSARToolbox | 0 » -1 |
| 11.10 | QSARToolbox | 0 » -1 |
| 11.30 | QSARToolbox | 0 » -1 |
| 12.32 | QSARToolbox | 0 » -1 |
| 12.52 | QSARToolbox | 0 » -1 |