Molecule ID: mol7205
SMILES: CCCCc1c(O)ncnc1S
InChI: InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.80 | QSARToolbox | 1 » 0 |
| 5.14 | QSARToolbox | 0 » -1 |
| 5.14 | IUPAC digitized pKa | 0 » -1 |
| 11.96 | IUPAC digitized pKa | -1 » -2 |
| 11.96 | QSARToolbox | -1 » -2 |