Molecule ID: mol1821
SMILES: O=C(O)CCc1ccc(Cl)cc1
InChI: InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.61 | OCHEM | 0 » -1 |
| 4.61 | OCHEM | 0 » -1 |
| 4.61 | Hunt | 0 » -1 |
| 4.61 | OCHEM | 0 » -1 |
| 4.61 | AttenGpKa training set | 0 » -1 |
| 4.61 | QSARToolbox | 0 » -1 |
| 4.61 | QSARToolbox | 0 » -1 |
| 4.63 | OCHEM | 0 » -1 |
| 4.64 | OCHEM | 0 » -1 |
| 4.65 | Datawarrior | 0 » -1 |
| 4.65 | QSARToolbox | 0 » -1 |
| 4.65 | QSARToolbox | 0 » -1 |
| 4.65 | OCHEM | 0 » -1 |
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | IUPAC digitized pKa | 0 » -1 |