Molecule ID: mol752
SMILES: COc1cc(CC(=O)O)ccc1O
InChI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.53 | QSARToolbox | 0 » -1 |
| 4.41 | QSARToolbox | 0 » -1 |
| 4.41 | QSARToolbox | 0 » -1 |
| 4.41 | IUPAC digitized pKa | 0 » -1 |
| 4.41 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | Hunt | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.42 | AttenGpKa training set | 0 » -1 |
| 9.87 | AttenGpKa training set | -1 » -2 |
| 10.53 | IUPAC digitized pKa | -1 » -2 |