Molecule ID: mol17651
SMILES: Nc1cc([N+](=O)[O-])ccc1O
InChI: InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.62 | AttenGpKa training set | 1 » 0 |
| 3.10 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.10 | OCHEM | 1 » 0 |
| 3.10 | OCHEM | 1 » 0 |
| 6.70 | Baltruschat ChEMBL | 0 » -1 |
| 7.07 | AttenGpKa training set | 0 » -1 |
| 7.60 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 7.60 | OCHEM | 0 » -1 |
| 7.60 | OCHEM | 0 » -1 |