Molecule ID: mol2803
SMILES: CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
InChI: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.60 | Novartis | 0 » -1 |
| 7.65 | QSARToolbox | 0 » -1 |
| 7.65 | QSARToolbox | 0 » -1 |
| 7.70 | AttenGpKa training set | 0 » -1 |
| 7.76 | QSARToolbox | 0 » -1 |
| 7.80 | IUPAC digitized pKa | 0 » -1 |
| 7.84 | IUPAC digitized pKa | 0 » -1 |
| 7.88 | IUPAC digitized pKa | 0 » -1 |
| 7.93 | IUPAC digitized pKa | 0 » -1 |
| 7.97 | IUPAC digitized pKa | 0 » -1 |
| 8.01 | IUPAC digitized pKa | 0 » -1 |
| 8.06 | IUPAC digitized pKa | 0 » -1 |
| 8.10 | IUPAC digitized pKa | 0 » -1 |