Molecule ID: mol3603
SMILES: Nc1cccnc1
InChI: InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.37 | Datawarrior | 2 » 1 |
| -1.27 | AttenGpKa training set | 2 » 1 |
| 1.30 | QSARToolbox | 2 » 1 |
| 1.50 | QSARToolbox | 2 » 1 |
| 1.78 | QSARToolbox | 2 » 1 |
| 5.78 | QSARToolbox | 1 » 0 |
| 5.89 | QSARToolbox | 1 » 0 |
| 5.91 | QSARToolbox | 1 » 0 |
| 5.91 | IUPAC digitized pKa | 1 » 0 |
| 5.94 | IUPAC digitized pKa | 1 » 0 |
| 5.95 | QSARToolbox | 1 » 0 |
| 5.98 | QSARToolbox | 1 » 0 |
| 5.98 | QSARToolbox | 1 » 0 |
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.00 | QSARToolbox | 1 » 0 |
| 6.03 | IUPAC digitized pKa | 1 » 0 |
| 6.03 | OCHEM | 1 » 0 |
| 6.03 | OCHEM | 1 » 0 |
| 6.03 | OCHEM | 1 » 0 |
| 6.03 | Baltruschat ChEMBL | 1 » 0 |
| 6.03 | QSARToolbox | 1 » 0 |
| 6.03 | QSARToolbox | 1 » 0 |
| 6.04 | AttenGpKa training set | 1 » 0 |
| 6.04 | IUPAC digitized pKa | 1 » 0 |
| 6.07 | QSARToolbox | 1 » 0 |
| 6.08 | OCHEM | 1 » 0 |
| 6.08 | Datawarrior | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.29 | QSARToolbox | 1 » 0 |
| 6.30 | QSARToolbox | 1 » 0 |
| 6.30 | QSARToolbox | 1 » 0 |
| 6.37 | IUPAC digitized pKa | 1 » 0 |
| 8.14 | QSARToolbox | 1 » 0 |