Molecule ID: mol3924
SMILES: CN1CC(=O)NC1=N
InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | IUPAC digitized pKa | 1 » 0 |
| 4.59 | IUPAC digitized pKa | 1 » 0 |
| 4.65 | QSARToolbox | 1 » 0 |
| 4.66 | Baltruschat ChEMBL | 1 » 0 |
| 4.66 | IUPAC digitized pKa | 1 » 0 |
| 4.68 | IUPAC digitized pKa | 1 » 0 |
| 4.69 | IUPAC digitized pKa | 1 » 0 |
| 4.71 | IUPAC digitized pKa | 1 » 0 |
| 4.76 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.80 | QSARToolbox | 1 » 0 |
| 4.83 | IUPAC digitized pKa | 1 » 0 |
| 4.83 | IUPAC digitized pKa | 1 » 0 |
| 4.83 | AttenGpKa training set | 1 » 0 |
| 4.84 | AttenGpKa training set | 1 » 0 |
| 4.85 | QSARToolbox | 1 » 0 |
| 4.85 | OCHEM | 1 » 0 |
| 4.85 | Baltruschat ChEMBL | 1 » 0 |
| 4.87 | IUPAC digitized pKa | 1 » 0 |
| 4.88 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | IUPAC digitized pKa | 1 » 0 |
| 4.95 | IUPAC digitized pKa | 1 » 0 |
| 5.01 | IUPAC digitized pKa | 1 » 0 |
| 5.02 | QSARToolbox | 1 » 0 |
| 5.18 | IUPAC digitized pKa | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | AttenGpKa training set | 1 » 0 |
| 13.40 | QSARToolbox | 0 » -1 |