Molecule ID: mol29807
SMILES: O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChI: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.53 | AttenGpKa training set | 0 » -1 |
| 8.04 | QSARToolbox | -1 » -2 |
| 8.15 | AttenGpKa training set | -1 » -2 |
| 10.19 | AttenGpKa training set | -3 » -4 |
| 11.45 | AttenGpKa training set | -4 » -5 |
| 13.94 | AttenGpKa training set | -4 » -5 |