Molecule ID: mol645
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.66 | OCHEM | 0 » -1 |
| 2.66 | OCHEM | 0 » -1 |
| 2.66 | OCHEM | 0 » -1 |
| 2.66 | OCHEM | 0 » -1 |
| 3.33 | Hunt | 0 » -1 |
| 3.50 | IUPAC digitized pKa | 0 » -1 |
| 3.59 | QSARToolbox | 0 » -1 |
| 3.59 | IUPAC digitized pKa | 0 » -1 |
| 8.35 | IUPAC digitized pKa | -1 » -2 |
| 8.59 | IUPAC digitized pKa | -1 » -2 |
| 8.95 | QSARToolbox | -1 » -2 |