Molecule ID: mol3598
SMILES: CC(=O)Nc1cccnc1
InChI: InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.36 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.36 | QSARToolbox | 1 » 0 |
| 4.37 | IUPAC digitized pKa | 1 » 0 |
| 4.37 | OCHEM | 1 » 0 |
| 4.37 | OCHEM | 1 » 0 |
| 4.41 | OCHEM | 1 » 0 |
| 4.43 | QSARToolbox | 1 » 0 |
| 4.44 | Datawarrior | 1 » 0 |
| 4.44 | OCHEM | 1 » 0 |
| 4.45 | AttenGpKa training set | 1 » 0 |
| 4.46 | IUPAC digitized pKa | 1 » 0 |
| 4.46 | QSARToolbox | 1 » 0 |
| 4.46 | QSARToolbox | 1 » 0 |