Molecule ID: mol15455
SMILES: O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChI: InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.46 | Datawarrior | 0 » -1 |
| 4.46 | OCHEM | 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 | OCHEM | 0 » -1 |
| 4.51 | AttenGpKa training set | 0 » -1 |