Molecule ID: mol9868
SMILES: O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
InChI: InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.53 | QSARToolbox | 0 » -1 |
| 0.53 | IUPAC digitized pKa | 0 » -1 |
| 0.53 | AttenGpKa training set | 0 » -1 |
| 5.47 | QSARToolbox | -1 » -2 |
| 5.47 | IUPAC digitized pKa | -1 » -2 |
| 5.47 | AttenGpKa training set | -1 » -2 |
| 5.48 | IUPAC digitized pKa | -1 » -2 |