Molecule ID: mol12169
SMILES: CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChI: InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.28 | AttenGpKa training set | 1 » 0 |
| 0.28 | IUPAC digitized pKa | 1 » 0 |
| 4.04 | IUPAC digitized pKa | 0 » -1 |
| 4.09 | AttenGpKa training set | 0 » -1 |
| 4.11 | IUPAC digitized pKa | 0 » -1 |
| 4.11 | IUPAC digitized pKa | 0 » -1 |
| 4.11 | QSARToolbox | 0 » -1 |
| 4.27 | QSARToolbox | 0 » -1 |