Molecule ID: mol30115
SMILES: COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
InChI: InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13+,18-,20+,22-,23+,25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.64 | AttenGpKa training set | -1 » -2 |
| 7.78 | AttenGpKa training set | 0 » -1 |
| 9.66 | AttenGpKa training set | -2 » -3 |
| 10.71 | AttenGpKa training set | -2 » -3 |
| 12.26 | AttenGpKa training set | -4 » -5 |