Molecule ID: mol4680
SMILES: c1ccc2c(c1)NCCN2
InChI: InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.11 | QSARToolbox | 2 » 1 |
| 2.11 | IUPAC digitized pKa | 2 » 1 |
| 2.11 | Datawarrior | 2 » 1 |
| 4.48 | AttenGpKa training set | 1 » 0 |
| 4.84 | IUPAC digitized pKa | 1 » 0 |
| 4.84 | Datawarrior | 1 » 0 |
| 4.84 | QSARToolbox | 1 » 0 |
| 4.84 | OCHEM | 1 » 0 |