Molecule ID: mol7438
SMILES: CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
InChI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.80 | OCHEM | 1 » 0 |
| 0.80 | Baltruschat ChEMBL | 1 » 0 |
| 7.45 | QSARToolbox | 0 » -1 |
| 7.45 | AttenGpKa training set | 0 » -1 |
| 7.60 | OCHEM | 0 » -1 |
| 7.60 | Baltruschat ChEMBL | 0 » -1 |
| 12.31 | QSARToolbox | -1 » -2 |