Molecule ID: mol1259
SMILES: Nc1ccccn1
InChI: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -7.65 | AttenGpKa training set | 2 » 1 |
| -7.60 | Baltruschat ChEMBL | 2 » 1 |
| 5.32 | QSARToolbox | 1 » 0 |
| 5.34 | QSARToolbox | 1 » 0 |
| 5.41 | QSARToolbox | 1 » 0 |
| 5.44 | QSARToolbox | 1 » 0 |
| 5.59 | QSARToolbox | 1 » 0 |
| 5.62 | QSARToolbox | 1 » 0 |
| 5.88 | QSARToolbox | 1 » 0 |
| 6.13 | QSARToolbox | 1 » 0 |
| 6.34 | QSARToolbox | 1 » 0 |
| 6.40 | IUPAC digitized pKa | 1 » 0 |
| 6.40 | QSARToolbox | 1 » 0 |
| 6.51 | IUPAC digitized pKa | 1 » 0 |
| 6.55 | IUPAC digitized pKa | 1 » 0 |
| 6.55 | QSARToolbox | 1 » 0 |
| 6.71 | IUPAC digitized pKa | 1 » 0 |
| 6.71 | OCHEM | 1 » 0 |
| 6.71 | OCHEM | 1 » 0 |
| 6.71 | Baltruschat ChEMBL | 1 » 0 |
| 6.71 | Baltruschat ChEMBL | 1 » 0 |
| 6.71 | AttenGpKa training set | 1 » 0 |
| 6.71 | QSARToolbox | 1 » 0 |
| 6.71 | QSARToolbox | 1 » 0 |
| 6.77 | OCHEM | 1 » 0 |
| 6.80 | QSARToolbox | 1 » 0 |
| 6.82 | IUPAC digitized pKa | 1 » 0 |
| 6.82 | OCHEM | 1 » 0 |
| 6.82 | Hunt | 1 » 0 |
| 6.82 | QSARToolbox | 1 » 0 |
| 6.86 | IUPAC digitized pKa | 1 » 0 |
| 6.86 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.86 | QSARToolbox | 1 » 0 |
| 6.86 | QSARToolbox | 1 » 0 |
| 6.88 | QSARToolbox | 1 » 0 |
| 6.90 | QSARToolbox | 1 » 0 |
| 6.92 | QSARToolbox | 1 » 0 |
| 6.95 | OCHEM | 1 » 0 |
| 6.95 | Datawarrior | 1 » 0 |
| 7.00 | Baltruschat ChEMBL | 1 » 0 |
| 7.14 | QSARToolbox | 1 » 0 |
| 7.14 | IUPAC digitized pKa | 1 » 0 |
| 7.21 | QSARToolbox | 1 » 0 |
| 7.38 | QSARToolbox | 1 » 0 |