Molecule ID: mol28996
SMILES: COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
InChI: InChI=1S/C7H8NO6P/c1-14-6-4-5(8(9)10)2-3-7(6)15(11,12)13/h2-4H,1H3,(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.53 | QSARToolbox | 0 » -1 |
| 1.53 | QSARToolbox | 0 » -1 |
| 1.53 | OCHEM | 0 » -1 |
| 1.53 | AttenGpKa training set | 0 » -1 |
| 6.96 | OCHEM | -1 » -2 |
| 6.96 | AttenGpKa training set | -1 » -2 |
| 6.96 | QSARToolbox | -1 » -2 |