Molecule ID: mol14822
SMILES: O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
InChI: InChI=1S/C13H10N2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8H,7H2,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.74 | Datawarrior | 1 » 0 |
| 2.74 | OCHEM | 1 » 0 |
| 6.77 | QSARToolbox | 0 » -1 |
| 6.77 | Datawarrior | 0 » -1 |
| 6.77 | OCHEM | 0 » -1 |