Molecule ID: mol31056
SMILES: CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
InChI: InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)20(26)18(9)24)17(11-5-3-4-6-16(11)31(28,29)30)13-8-15(23)21(27)19(25)10(13)2/h3-8,26H,1-2H3,(H,28,29,30)/b17-13-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.85 | AttenGpKa training set | 0 » -1 |
| 4.87 | QSARToolbox | -1 » -2 |