Molecule ID: mol9879
SMILES: O=P(O)(O)Oc1ccc(Cl)cc1Cl
InChI: InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.57 | AttenGpKa training set | 0 » -1 |
| 0.65 | QSARToolbox | 0 » -1 |
| 0.65 | IUPAC digitized pKa | 0 » -1 |
| 5.68 | IUPAC digitized pKa | -1 » -2 |
| 5.76 | IUPAC digitized pKa | -1 » -2 |
| 5.76 | QSARToolbox | -1 » -2 |