Molecule ID: mol12278
SMILES: Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
InChI: InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.51 | IUPAC digitized pKa | 0 » -1 |
| 4.90 | QSARToolbox | 0 » -1 |
| 4.95 | QSARToolbox | 0 » -1 |
| 4.95 | QSARToolbox | 0 » -1 |
| 4.97 | QSARToolbox | 0 » -1 |