Molecule ID: mol18311
SMILES: O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChI: InChI=1S/C11H6O10/c12-7(13)2-1-3(8(14)15)5(10(18)19)6(11(20)21)4(2)9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | QSARToolbox | -2 » -3 |
| 1.80 | OCHEM | -2 » -3 |
| 1.80 | OCHEM | -2 » -3 |
| 1.80 | AttenGpKa training set | -2 » -3 |
| 1.93 | Baltruschat ChEMBL | -2 » -3 |
| 2.30 | OCHEM | -2 » -3 |
| 2.30 | OCHEM | -2 » -3 |
| 2.70 | OCHEM | -3 » -4 |
| 2.73 | AttenGpKa training set | -3 » -4 |
| 2.73 | QSARToolbox | -3 » -4 |
| 3.50 | OCHEM | -4 » -5 |
| 3.50 | OCHEM | -4 » -5 |
| 3.97 | AttenGpKa training set | -4 » -5 |
| 5.25 | AttenGpKa training set | -4 » -5 |
| 5.50 | OCHEM | -4 » -5 |
| 5.50 | OCHEM | -4 » -5 |
| 6.00 | OCHEM | -4 » -5 |
| 6.00 | OCHEM | -4 » -5 |
| 6.46 | AttenGpKa training set | -4 » -5 |