Molecule ID: mol1076
SMILES: Cc1ccc(N)cc1[N+](=O)[O-]
InChI: InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.40 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.86 | IUPAC digitized pKa | 1 » 0 |
| 2.90 | IUPAC digitized pKa | 1 » 0 |
| 2.93 | AttenGpKa training set | 1 » 0 |
| 2.96 | IUPAC digitized pKa | 1 » 0 |
| 2.96 | OCHEM | 1 » 0 |
| 2.96 | Hunt | 1 » 0 |
| 2.96 | QSARToolbox | 1 » 0 |
| 2.96 | QSARToolbox | 1 » 0 |
| 3.00 | OCHEM | 1 » 0 |
| 3.00 | OCHEM | 1 » 0 |
| 3.00 | Datawarrior | 1 » 0 |
| 3.00 | OCHEM | 1 » 0 |
| 3.02 | IUPAC digitized pKa | 1 » 0 |
| 3.03 | IUPAC digitized pKa | 1 » 0 |
| 3.03 | OCHEM | 1 » 0 |
| 3.03 | OCHEM | 1 » 0 |
| 3.05 | QSARToolbox | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |