Molecule ID: mol14924
SMILES: C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
InChI: InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.25 | Datawarrior | 0 » -1 |
| 7.25 | OCHEM | 0 » -1 |
| 7.25 | QSARToolbox | 0 » -1 |
| 12.16 | QSARToolbox | -1 » -2 |
| 12.16 | Datawarrior | -1 » -2 |