Molecule ID: mol46
SMILES: CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChI: InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.01 | OCHEM | 0 » -1 |
| 6.01 | Settimo | 0 » -1 |
| 6.12 | OCHEM | 0 » -1 |
| 6.13 | QSARToolbox | 0 » -1 |
| 6.13 | QSARToolbox | 0 » -1 |
| 6.13 | QSARToolbox | 0 » -1 |
| 6.15 | AttenGpKa training set | 0 » -1 |