Molecule ID: mol28973
SMILES: O=[N+]([O-])c1cccc(P(=O)(O)O)c1
InChI: InChI=1S/C6H6NO5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.25 | AttenGpKa training set | 0 » -1 |
| 1.30 | QSARToolbox | 0 » -1 |
| 1.30 | QSARToolbox | 0 » -1 |
| 1.30 | OCHEM | 0 » -1 |
| 6.27 | QSARToolbox | -1 » -2 |
| 6.27 | OCHEM | -1 » -2 |
| 6.48 | AttenGpKa training set | -1 » -2 |