Molecule ID: mol14821
SMILES: O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
InChI: InChI=1S/C13H10N2O2S/c16-13(17)9-1-2-12-10(5-9)6-11(18-12)7-15-4-3-14-8-15/h1-6,8H,7H2,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | Datawarrior | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 6.34 | Datawarrior | 0 » -1 |
| 6.34 | QSARToolbox | 0 » -1 |
| 6.34 | QSARToolbox | 0 » -1 |
| 6.34 | OCHEM | 0 » -1 |