Molecule ID: mol1783
SMILES: COc1cc(C(=O)O)ccc1O
InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.30 | QSARToolbox | 0 » -1 |
| 4.36 | OCHEM | 0 » -1 |
| 4.36 | Hunt | 0 » -1 |
| 4.36 | OCHEM | 0 » -1 |
| 4.36 | OCHEM | 0 » -1 |
| 4.39 | IUPAC digitized pKa | 0 » -1 |
| 4.41 | AttenGpKa training set | 0 » -1 |
| 4.43 | IUPAC digitized pKa | 0 » -1 |
| 4.44 | IUPAC digitized pKa | 0 » -1 |
| 4.47 | QSARToolbox | 0 » -1 |
| 4.47 | IUPAC digitized pKa | 0 » -1 |
| 4.48 | IUPAC digitized pKa | 0 » -1 |
| 4.49 | OCHEM | 0 » -1 |
| 4.51 | IUPAC digitized pKa | 0 » -1 |
| 4.51 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.51 | OCHEM | 0 » -1 |
| 4.51 | OCHEM | 0 » -1 |
| 4.51 | OCHEM | 0 » -1 |
| 4.51 | OCHEM | 0 » -1 |
| 4.51 | QSARToolbox | 0 » -1 |
| 4.51 | QSARToolbox | 0 » -1 |
| 4.52 | QSARToolbox | 0 » -1 |
| 8.88 | QSARToolbox | -1 » -2 |
| 8.96 | AttenGpKa training set | -1 » -2 |
| 9.39 | IUPAC digitized pKa | -1 » -2 |
| 9.39 | QSARToolbox | -1 » -2 |
| 9.40 | OCHEM | -1 » -2 |