Molecule ID: mol5064
SMILES: CSc1nc2cc3c(cc2[nH]1)CCCC3
InChI: InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.90 | AttenGpKa training set | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | Datawarrior | 1 » 0 |
| 5.00 | OCHEM | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 13.00 | IUPAC digitized pKa | 0 » -1 |
| 13.00 | Datawarrior | 0 » -1 |
| 13.00 | OCHEM | 0 » -1 |