Molecule ID: mol10375
SMILES: CCCc1cc(=O)[nH]c(=S)[nH]1
InChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.54 | QSARToolbox | 2 » 1 |
| -4.22 | QSARToolbox | 2 » 1 |
| 7.17 | IUPAC digitized pKa | 0 » -1 |
| 7.48 | IUPAC digitized pKa | 0 » -1 |
| 7.76 | IUPAC digitized pKa | 0 » -1 |
| 7.80 | IUPAC digitized pKa | 0 » -1 |
| 7.80 | AttenGpKa training set | 0 » -1 |
| 8.25 | QSARToolbox | 0 » -1 |