Molecule ID: mol3644
SMILES: NC(=O)c1cccnc1
InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | QSARToolbox | 2 » 1 |
| 0.50 | AttenGpKa training set | 2 » 1 |
| 1.70 | QSARToolbox | 1 » 0 |
| 1.80 | QSARToolbox | 1 » 0 |
| 1.90 | QSARToolbox | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |
| 3.10 | QSARToolbox | 1 » 0 |
| 3.12 | QSARToolbox | 1 » 0 |
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | QSARToolbox | 1 » 0 |
| 3.28 | QSARToolbox | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 3.32 | OCHEM | 1 » 0 |
| 3.32 | QSARToolbox | 1 » 0 |
| 3.32 | Datawarrior | 1 » 0 |
| 3.33 | IUPAC digitized pKa | 1 » 0 |
| 3.33 | QSARToolbox | 1 » 0 |
| 3.33 | QSARToolbox | 1 » 0 |
| 3.34 | OCHEM | 1 » 0 |
| 3.35 | QSARToolbox | 1 » 0 |
| 3.35 | IUPAC digitized pKa | 1 » 0 |
| 3.35 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.37 | QSARToolbox | 1 » 0 |
| 3.40 | AttenGpKa training set | 1 » 0 |
| 3.43 | QSARToolbox | 1 » 0 |
| 3.50 | QSARToolbox | 1 » 0 |
| 10.65 | QSARToolbox | 0 » -1 |
| 10.70 | QSARToolbox | 0 » -1 |
| 13.50 | Datawarrior | 0 » -1 |
| 13.50 | OCHEM | 0 » -1 |
| 13.50 | QSARToolbox | 0 » -1 |
| 13.50 | QSARToolbox | 0 » -1 |