Molecule ID: mol2257
SMILES: COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1
InChI: InChI=1S/C18H18O4/c1-22-17(21)18(13-12-16(19)20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | QSARToolbox | 0 » -1 |
| 4.66 | Hunt | 0 » -1 |
| 4.66 | OCHEM | 0 » -1 |
| 4.66 | AttenGpKa training set | 0 » -1 |