Molecule ID: mol4249
SMILES: c1ccc(CNc2nnc(-c3ccccc3)s2)cc1
InChI: InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | IUPAC digitized pKa | 1 » 0 |
| 2.50 | IUPAC digitized pKa | 1 » 0 |
| 11.50 | Datawarrior | 0 » -1 |
| 11.50 | OCHEM | 0 » -1 |