Molecule ID: mol31023
SMILES: CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
InChI: InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.00 | AttenGpKa training set | 0 » -1 |
| 0.10 | AttenGpKa training set | 0 » -1 |
| 2.19 | QSARToolbox | -1 » -2 |
| 2.26 | AttenGpKa training set | -1 » -2 |
| 5.44 | AttenGpKa training set | -2 » -3 |
| 11.80 | AttenGpKa training set | -3 » -4 |