Molecule ID: mol29663
SMILES: CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChI: InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.01 | AttenGpKa training set | 0 » -1 |
| 4.01 | QSARToolbox | 0 » -1 |
| 4.01 | QSARToolbox | 0 » -1 |