Molecule ID: mol11083
SMILES: O=C(O)C12CCC(Br)(CC1)CC2
InChI: InChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.62 | IUPAC digitized pKa | 0 » -1 |
| 4.62 | AttenGpKa training set | 0 » -1 |
| 6.08 | QSARToolbox | 0 » -1 |