Molecule ID: mol11739
SMILES: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChI: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.80 | Baltruschat ChEMBL | 0 » -1 |
| 7.92 | Baltruschat ChEMBL | 0 » -1 |
| 7.92 | AttenGpKa training set | 0 » -1 |
| 8.08 | QSARToolbox | 0 » -1 |
| 8.08 | QSARToolbox | 0 » -1 |
| 8.08 | IUPAC digitized pKa | 0 » -1 |
| 12.60 | QSARToolbox | 2 » 1 |