Molecule ID: mol28974
SMILES: O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
InChI: InChI=1S/C6H6NO5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.22 | AttenGpKa training set | 0 » -1 |
| 1.24 | OCHEM | 0 » -1 |
| 1.24 | QSARToolbox | 0 » -1 |
| 1.24 | QSARToolbox | 0 » -1 |
| 6.23 | OCHEM | -1 » -2 |
| 6.23 | QSARToolbox | -1 » -2 |
| 6.23 | QSARToolbox | -1 » -2 |
| 6.45 | AttenGpKa training set | -1 » -2 |