Molecule ID: mol31055
SMILES: CC1=C(Br)C(O)C(Br)=CC1C1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21
InChI: InChI=1S/C21H16Br4O5S/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/h3-8,12,19,26-27H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.67 | AttenGpKa training set | 0 » -1 |