Molecule ID: mol1338
SMILES: COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
InChI: InChI=1S/C18H18O4/c1-22-16(19)12-13-18(17(20)21,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | Hunt | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.00 | AttenGpKa training set | 0 » -1 |