Molecule ID: mol30011
SMILES: O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C20H18O9/c21-11-2-1-3-13-15(11)16(22)9-6-8(4-5-12(9)29-13)28-14-7-10(20(26)27)17(23)19(25)18(14)24/h1-6,10,14,17-19,21,23-25H,7H2,(H,26,27)/t10-,14+,17+,18-,19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.94 | AttenGpKa training set | 0 » -1 |