Molecule ID: mol9608
SMILES: O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
InChI: InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.56 | IUPAC digitized pKa | 0 » -1 |
| 0.73 | IUPAC digitized pKa | 0 » -1 |
| 0.76 | IUPAC digitized pKa | 0 » -1 |
| 0.81 | AttenGpKa training set | 0 » -1 |
| 0.81 | IUPAC digitized pKa | 0 » -1 |
| 0.85 | QSARToolbox | 0 » -1 |
| 0.97 | IUPAC digitized pKa | 0 » -1 |
| 1.00 | IUPAC digitized pKa | 0 » -1 |
| 1.08 | QSARToolbox | 0 » -1 |
| 2.55 | IUPAC digitized pKa | -1 » -2 |
| 2.58 | IUPAC digitized pKa | -1 » -2 |
| 2.64 | IUPAC digitized pKa | -1 » -2 |
| 2.72 | IUPAC digitized pKa | -1 » -2 |
| 2.75 | IUPAC digitized pKa | -1 » -2 |
| 2.88 | AttenGpKa training set | 0 » -1 |
| 2.97 | IUPAC digitized pKa | -1 » -2 |
| 3.08 | IUPAC digitized pKa | -1 » -2 |
| 3.18 | QSARToolbox | 0 » -1 |
| 3.50 | OCHEM | -1 » -2 |
| 5.00 | QSARToolbox | -1 » -2 |