Molecule ID: mol3911
SMILES: OCc1c[nH]cn1
InChI: InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.38 | Datawarrior | 1 » 0 |
| 6.38 | OCHEM | 1 » 0 |
| 6.38 | OCHEM | 1 » 0 |
| 6.38 | AttenGpKa training set | 1 » 0 |
| 6.38 | AttenGpKa training set | 1 » 0 |
| 6.38 | OCHEM | 1 » 0 |
| 6.38 | QSARToolbox | 1 » 0 |
| 6.38 | QSARToolbox | 1 » 0 |
| 6.39 | IUPAC digitized pKa | 1 » 0 |
| 6.39 | OCHEM | 1 » 0 |
| 6.39 | QSARToolbox | 1 » 0 |
| 6.54 | IUPAC digitized pKa | 1 » 0 |
| 6.67 | QSARToolbox | 1 » 0 |