Molecule ID: mol21254
SMILES: O=C1CCC(O)=C1Cc1ccc(Br)cc1
InChI: InChI=1S/C12H11BrO2/c13-9-3-1-8(2-4-9)7-10-11(14)5-6-12(10)15/h1-4,14H,5-7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | OCHEM | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.20 | AttenGpKa training set | 0 » -1 |