Molecule ID: mol7204
SMILES: CCCCc1nc(O)cc(S)n1
InChI: InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.17 | QSARToolbox | 2 » 1 |
| 5.30 | IUPAC digitized pKa | 0 » -1 |
| 5.30 | QSARToolbox | 0 » -1 |
| 12.02 | IUPAC digitized pKa | -1 » -2 |
| 12.20 | QSARToolbox | -1 » -2 |