Molecule ID: mol31038
SMILES: CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
InChI: InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)/b17-12-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.90 | AttenGpKa training set | 0 » -1 |
| 0.07 | AttenGpKa training set | 0 » -1 |
| 2.27 | AttenGpKa training set | -1 » -2 |
| 4.87 | AttenGpKa training set | -2 » -3 |
| 11.79 | QSARToolbox | -3 » -4 |
| 11.79 | AttenGpKa training set | -3 » -4 |