Molecule ID: mol37039
SMILES: OC[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C21H20O9/c22-9-16-17(25)18(26)19(27)21(30-16)29-15-7-11-3-6-13(24)8-14(11)28-20(15)10-1-4-12(23)5-2-10/h1-8,16-19,21-22,25-27H,9H2,(H-,23,24)/p+1/t16-,17-,18+,19-,21-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.50 | QSARToolbox | 1 » 0 |