Molecule ID: mol4042
SMILES: Cc1ccnnc1
InChI: InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.92 | IUPAC digitized pKa | 1 » 0 |
| 2.92 | AttenGpKa training set | 1 » 0 |
| 2.92 | QSARToolbox | 1 » 0 |
| 3.22 | Datawarrior | 1 » 0 |
| 3.22 | OCHEM | 1 » 0 |
| 3.23 | OCHEM | 1 » 0 |
| 3.53 | QSARToolbox | 1 » 0 |
| 3.53 | IUPAC digitized pKa | 1 » 0 |