Molecule ID: mol9869
SMILES: O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br
InChI: InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.15 | IUPAC digitized pKa | -2 » -3 |
| 9.15 | AttenGpKa training set | -2 » -3 |
| 12.60 | IUPAC digitized pKa | -3 » -4 |
| 12.60 | AttenGpKa training set | -3 » -4 |