Molecule ID: mol13993
SMILES: c1ccc(-c2cn[nH]c2)cc1
InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-11-7-9/h1-7H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.64 | AttenGpKa training set | 1 » 0 |
| 13.64 | Datawarrior | 0 » -1 |
| 13.64 | OCHEM | 0 » -1 |
| 13.64 | AttenGpKa training set | 0 » -1 |
| 13.64 | QSARToolbox | 0 » -1 |