Molecule ID: mol11174
SMILES: O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChI: InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.87 | IUPAC digitized pKa | -1 » -2 |
| 1.87 | Organic Oxygen Acids and Nitrogen Bases | -1 » -2 |
| 1.87 | Baltruschat ChEMBL | -1 » -2 |
| 1.87 | QSARToolbox | -1 » -2 |
| 1.87 | QSARToolbox | -1 » -2 |
| 1.92 | OCHEM | -1 » -2 |
| 1.92 | OCHEM | -1 » -2 |
| 1.92 | AttenGpKa training set | -1 » -2 |
| 2.22 | OCHEM | 0 » -1 |
| 2.72 | IUPAC digitized pKa | 0 » -1 |
| 2.72 | QSARToolbox | 0 » -1 |
| 2.86 | AttenGpKa training set | -3 » -4 |
| 3.00 | OCHEM | -3 » -4 |
| 3.00 | OCHEM | -3 » -4 |
| 4.30 | IUPAC digitized pKa | -3 » -4 |
| 4.30 | QSARToolbox | -2 » -3 |
| 4.49 | AttenGpKa training set | -2 » -3 |
| 4.60 | OCHEM | -2 » -3 |
| 4.60 | OCHEM | -2 » -3 |
| 5.30 | OCHEM | -2 » -3 |
| 5.30 | OCHEM | -2 » -3 |
| 5.52 | IUPAC digitized pKa | -2 » -3 |
| 5.57 | AttenGpKa training set | -2 » -3 |