Molecule ID: mol11651
SMILES: O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChI: InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.68 | OCHEM | -2 » -3 |
| 0.68 | OCHEM | -2 » -3 |
| 0.80 | QSARToolbox | -2 » -3 |
| 1.15 | Baltruschat ChEMBL | 0 » -1 |
| 1.40 | QSARToolbox | 0 » -1 |
| 1.40 | AttenGpKa training set | 0 » -1 |
| 2.18 | OCHEM | -3 » -4 |
| 2.18 | OCHEM | -3 » -4 |
| 2.19 | AttenGpKa training set | -3 » -4 |
| 2.19 | QSARToolbox | -3 » -4 |
| 2.26 | QSARToolbox | -3 » -4 |
| 2.60 | OCHEM | -4 » -5 |
| 2.60 | OCHEM | -4 » -5 |
| 3.20 | OCHEM | -5 » -6 |
| 3.20 | OCHEM | -5 » -6 |
| 3.31 | QSARToolbox | -5 » -6 |
| 3.31 | AttenGpKa training set | -5 » -6 |
| 3.52 | QSARToolbox | -5 » -6 |
| 4.66 | OCHEM | -5 » -6 |
| 4.66 | OCHEM | -5 » -6 |
| 4.78 | AttenGpKa training set | -5 » -6 |
| 5.40 | OCHEM | -5 » -6 |
| 5.40 | OCHEM | -5 » -6 |
| 5.89 | AttenGpKa training set | -5 » -6 |
| 6.17 | OCHEM | -5 » -6 |
| 6.17 | OCHEM | -5 » -6 |
| 6.96 | AttenGpKa training set | -5 » -6 |