Molecule ID: mol11731
SMILES: CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
InChI: InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.36 | Baltruschat ChEMBL | 0 » -1 |
| 8.04 | QSARToolbox | 0 » -1 |
| 8.08 | QSARToolbox | 0 » -1 |
| 8.20 | OCHEM | 0 » -1 |
| 8.23 | QSARToolbox | 0 » -1 |
| 8.30 | Baltruschat ChEMBL | 0 » -1 |
| 8.33 | QSARToolbox | 0 » -1 |
| 8.34 | AttenGpKa training set | 0 » -1 |
| 8.34 | QSARToolbox | 0 » -1 |
| 8.37 | QSARToolbox | 0 » -1 |