Molecule ID: mol13040
SMILES: CCC1(C)CC(=O)NC1=O
InChI: InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.18 | OCHEM | 0 » -1 |
| 9.34 | Datawarrior | 0 » -1 |
| 9.34 | QSARToolbox | 0 » -1 |
| 9.34 | QSARToolbox | 0 » -1 |
| 9.34 | OCHEM | 0 » -1 |
| 9.50 | AttenGpKa training set | 0 » -1 |