Molecule ID: mol366
SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChI: InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.10 | OCHEM | 0 » -1 |
| 3.10 | OCHEM | 0 » -1 |
| 3.10 | Hunt | 0 » -1 |
| 3.10 | Settimo | 0 » -1 |
| 3.10 | Settimo | 0 » -1 |
| 3.50 | OCHEM | 0 » -1 |
| 3.50 | Baltruschat ChEMBL | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | AttenGpKa training set | 0 » -1 |