Molecule ID: mol30890
SMILES: O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
InChI: InChI=1S/C14H10O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7,15-16H,(H,17,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.68 | AttenGpKa training set | -1 » -2 |
| 7.92 | QSARToolbox | -1 » -2 |
| 11.10 | AttenGpKa training set | -2 » -3 |