Molecule ID: mol6989
SMILES: C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
InChI: InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.38 | QSARToolbox | 0 » -1 |
| 7.48 | AttenGpKa training set | 0 » -1 |
| 12.27 | QSARToolbox | -1 » -2 |