Molecule ID: mol30190
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.10 | AttenGpKa training set | 0 » -1 |
| 7.40 | QSARToolbox | 0 » -1 |
| 8.70 | QSARToolbox | -1 » -2 |
| 8.96 | QSARToolbox | -1 » -2 |
| 9.15 | AttenGpKa training set | -1 » -2 |
| 11.65 | AttenGpKa training set | -3 » -4 |
| 12.60 | QSARToolbox | -3 » -4 |
| 14.20 | QSARToolbox | -3 » -4 |