Molecule ID: mol10981
SMILES: O=C(O)CCc1ccccc1Br
InChI: InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.58 | QSARToolbox | 0 » -1 |
| 4.58 | QSARToolbox | 0 » -1 |
| 4.58 | IUPAC digitized pKa | 0 » -1 |
| 4.58 | OCHEM | 0 » -1 |
| 4.58 | AttenGpKa training set | 0 » -1 |