Molecule ID: mol29762
SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.27 | AttenGpKa training set | 0 » -1 |
| 8.09 | QSARToolbox | -1 » -2 |
| 9.08 | AttenGpKa training set | -2 » -3 |
| 10.97 | AttenGpKa training set | -3 » -4 |
| 11.69 | AttenGpKa training set | -3 » -4 |