Molecule ID: mol7721
SMILES: Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1
InChI: InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | AttenGpKa training set | 0 » -1 |
| 3.32 | IUPAC digitized pKa | 0 » -1 |
| 3.32 | OCHEM | 0 » -1 |
| 3.32 | AttenGpKa training set | 0 » -1 |
| 7.96 | IUPAC digitized pKa | -1 » -2 |
| 7.96 | OCHEM | -1 » -2 |
| 7.96 | AttenGpKa training set | -1 » -2 |