Molecule ID: mol8472
SMILES: Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChI: InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.53 | IUPAC digitized pKa | 1 » 0 |
| 0.63 | AttenGpKa training set | 1 » 0 |
| 2.78 | OCHEM | 0 » -1 |
| 2.78 | Baltruschat ChEMBL | 0 » -1 |
| 3.22 | IUPAC digitized pKa | 0 » -1 |
| 3.22 | OCHEM | 0 » -1 |
| 3.22 | Baltruschat ChEMBL | 0 » -1 |
| 3.42 | AttenGpKa training set | 0 » -1 |