Molecule ID: mol4014
SMILES: Cc1ccn[nH]1
InChI: InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.32 | IUPAC digitized pKa | 1 » 0 |
| 3.32 | AttenGpKa training set | 1 » 0 |
| 3.46 | AttenGpKa training set | 1 » 0 |
| 3.56 | QSARToolbox | 1 » 0 |
| 3.56 | IUPAC digitized pKa | 1 » 0 |
| 3.56 | OCHEM | 1 » 0 |
| 3.59 | QSARToolbox | 1 » 0 |
| 3.66 | Datawarrior | 1 » 0 |
| 3.66 | OCHEM | 1 » 0 |
| 3.73 | QSARToolbox | 1 » 0 |
| 14.54 | AttenGpKa training set | 0 » -1 |