Molecule ID: mol10334
SMILES: O=P(O)(O)COc1ccc(Cl)cc1Cl
InChI: InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(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 | IUPAC digitized pKa | 0 » -1 |
| 6.72 | IUPAC digitized pKa | -1 » -2 |
| 6.75 | IUPAC digitized pKa | -1 » -2 |