Molecule ID: mol11095
SMILES: CC(C)C(C#N)(C(=O)O)C(C)C
InChI: InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.39 | IUPAC digitized pKa | 0 » -1 |
| 2.43 | IUPAC digitized pKa | 0 » -1 |
| 2.47 | IUPAC digitized pKa | 0 » -1 |
| 2.51 | IUPAC digitized pKa | 0 » -1 |
| 2.56 | QSARToolbox | 0 » -1 |
| 2.56 | IUPAC digitized pKa | 0 » -1 |
| 2.56 | OCHEM | 0 » -1 |
| 2.56 | QSARToolbox | 0 » -1 |
| 2.56 | AttenGpKa training set | 0 » -1 |
| 2.60 | IUPAC digitized pKa | 0 » -1 |
| 2.64 | IUPAC digitized pKa | 0 » -1 |
| 2.68 | IUPAC digitized pKa | 0 » -1 |
| 2.73 | IUPAC digitized pKa | 0 » -1 |