Molecule ID: mol35073
SMILES: CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C
InChI: InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)/b23-21+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.12 | QSARToolbox | -1 » -2 |