Molecule ID: mol9657
SMILES: O=[N+]([O-])c1cc(O)ccc1O
InChI: InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.37 | IUPAC digitized pKa | 0 » -1 |
| 7.42 | Datawarrior | 0 » -1 |
| 7.42 | OCHEM | 0 » -1 |
| 7.47 | IUPAC digitized pKa | 0 » -1 |
| 7.47 | IUPAC digitized pKa | 0 » -1 |
| 7.47 | AttenGpKa training set | 0 » -1 |
| 7.57 | IUPAC digitized pKa | 0 » -1 |
| 7.63 | OCHEM | 0 » -1 |
| 10.00 | OCHEM | -1 » -2 |
| 10.11 | IUPAC digitized pKa | -1 » -2 |
| 10.11 | IUPAC digitized pKa | -1 » -2 |
| 10.11 | Datawarrior | -1 » -2 |
| 10.11 | AttenGpKa training set | -1 » -2 |