Molecule ID: mol2227
SMILES: O=C(O)c1ccc(O)c(O)c1
InChI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.26 | IUPAC digitized pKa | 0 » -1 |
| 4.26 | QSARToolbox | 0 » -1 |
| 4.26 | QSARToolbox | 0 » -1 |
| 4.38 | OCHEM | 0 » -1 |
| 4.38 | IUPAC digitized pKa | 0 » -1 |
| 4.40 | IUPAC digitized pKa | 0 » -1 |
| 4.44 | AttenGpKa training set | 0 » -1 |
| 4.48 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | Hunt | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | QSARToolbox | 0 » -1 |
| 4.48 | QSARToolbox | 0 » -1 |
| 4.49 | QSARToolbox | 0 » -1 |
| 4.49 | QSARToolbox | 0 » -1 |
| 4.49 | QSARToolbox | 0 » -1 |
| 4.49 | IUPAC digitized pKa | 0 » -1 |
| 4.52 | QSARToolbox | 0 » -1 |
| 8.63 | QSARToolbox | -1 » -2 |
| 8.64 | IUPAC digitized pKa | -1 » -2 |
| 8.64 | QSARToolbox | -1 » -2 |
| 8.67 | IUPAC digitized pKa | -1 » -2 |
| 8.81 | QSARToolbox | -1 » -2 |
| 8.83 | QSARToolbox | -1 » -2 |
| 8.83 | IUPAC digitized pKa | -1 » -2 |
| 8.93 | AttenGpKa training set | -1 » -2 |
| 9.00 | OCHEM | -1 » -2 |
| 9.15 | QSARToolbox | -1 » -2 |
| 9.15 | IUPAC digitized pKa | -1 » -2 |
| 11.94 | IUPAC digitized pKa | -2 » -3 |
| 12.50 | QSARToolbox | -2 » -3 |
| 12.60 | IUPAC digitized pKa | -2 » -3 |
| 12.60 | OCHEM | -2 » -3 |
| 12.60 | OCHEM | -2 » -3 |
| 12.60 | QSARToolbox | -2 » -3 |
| 12.63 | AttenGpKa training set | -2 » -3 |
| 13.02 | QSARToolbox | -2 » -3 |
| 13.10 | IUPAC digitized pKa | -2 » -3 |
| 13.10 | QSARToolbox | -2 » -3 |