Molecule ID: mol11798
SMILES: CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
InChI: InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.12 | QSARToolbox | 0 » -1 |
| 7.12 | OCHEM | 0 » -1 |
| 7.12 | Datawarrior | 0 » -1 |
| 11.80 | Datawarrior | -1 » -2 |