Molecule ID: mol1334
SMILES: O=C(O)CCC(=O)c1ccc2ccccc2c1
InChI: InChI=1S/C14H12O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.96 | Datawarrior | 0 » -1 |
| 4.96 | OCHEM | 0 » -1 |
| 4.96 | Hunt | 0 » -1 |
| 4.96 | OCHEM | 0 » -1 |
| 4.96 | QSARToolbox | 0 » -1 |
| 4.96 | QSARToolbox | 0 » -1 |