Molecule ID: mol2539
SMILES: Cc1ccc(N)c([N+](=O)[O-])c1
InChI: InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.33 | AttenGpKa training set | 1 » 0 |
| 0.39 | QSARToolbox | 1 » 0 |
| 0.40 | OCHEM | 1 » 0 |
| 0.40 | IUPAC digitized pKa | 1 » 0 |
| 0.40 | OCHEM | 1 » 0 |
| 0.40 | OCHEM | 1 » 0 |
| 0.40 | Hunt | 1 » 0 |
| 0.40 | OCHEM | 1 » 0 |
| 0.43 | QSARToolbox | 1 » 0 |
| 0.45 | QSARToolbox | 1 » 0 |
| 0.45 | IUPAC digitized pKa | 1 » 0 |
| 3.03 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |