Molecule ID: mol29808
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.88 | AttenGpKa training set | 0 » -1 |
| 6.90 | OCHEM | 0 » -1 |
| 7.29 | AttenGpKa training set | 0 » -1 |
| 8.21 | QSARToolbox | -1 » -2 |
| 8.80 | AttenGpKa training set | -2 » -3 |
| 9.40 | OCHEM | -2 » -3 |
| 10.72 | AttenGpKa training set | -4 » -5 |
| 11.96 | AttenGpKa training set | -4 » -5 |