Molecule ID: mol442
SMILES: O=C(O)CCCOc1ccc(Cl)cc1Cl
InChI: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.10 | OCHEM | 0 » -1 |
| 4.10 | Hunt | 0 » -1 |
| 4.80 | AttenGpKa training set | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 4.95 | QSARToolbox | 0 » -1 |
| 4.95 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.95 | OCHEM | 0 » -1 |
| 4.95 | OCHEM | 0 » -1 |
| 4.95 | OCHEM | 0 » -1 |
| 4.95 | OCHEM | 0 » -1 |