Molecule ID: mol28987
SMILES: O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
InChI: InChI=1S/C6H6NO6P/c8-5-3-4(7(9)10)1-2-6(5)14(11,12)13/h1-3,8H,(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.22 | OCHEM | 0 » -1 |
| 1.22 | AttenGpKa training set | 0 » -1 |
| 1.22 | QSARToolbox | 0 » -1 |
| 1.22 | QSARToolbox | 0 » -1 |
| 5.39 | QSARToolbox | -1 » -2 |
| 5.39 | AttenGpKa training set | -1 » -2 |
| 5.40 | OCHEM | -1 » -2 |