Molecule ID: mol3915
SMILES: Cc1c[nH]cn1
InChI: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.37 | IUPAC digitized pKa | 1 » 0 |
| 7.44 | OCHEM | 1 » 0 |
| 7.46 | IUPAC digitized pKa | 1 » 0 |
| 7.46 | QSARToolbox | 1 » 0 |
| 7.51 | Datawarrior | 1 » 0 |
| 7.51 | OCHEM | 1 » 0 |
| 7.52 | IUPAC digitized pKa | 1 » 0 |
| 7.52 | QSARToolbox | 1 » 0 |
| 7.55 | IUPAC digitized pKa | 1 » 0 |
| 7.55 | OCHEM | 1 » 0 |
| 7.55 | OCHEM | 1 » 0 |
| 7.56 | QSARToolbox | 1 » 0 |
| 7.56 | AttenGpKa training set | 1 » 0 |
| 7.56 | AttenGpKa training set | 1 » 0 |
| 7.61 | IUPAC digitized pKa | 1 » 0 |
| 8.06 | IUPAC digitized pKa | 1 » 0 |
| 15.10 | AttenGpKa training set | 0 » -1 |
| 15.10 | AttenGpKa training set | 0 » -1 |