Molecule ID: mol3604
SMILES: Nc1ccncc1
InChI: InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.58 | AttenGpKa training set | 2 » 1 |
| -6.55 | IUPAC digitized pKa | 2 » 1 |
| 8.48 | IUPAC digitized pKa | 1 » 0 |
| 8.59 | IUPAC digitized pKa | 1 » 0 |
| 8.67 | IUPAC digitized pKa | 1 » 0 |
| 8.72 | IUPAC digitized pKa | 1 » 0 |
| 8.85 | IUPAC digitized pKa | 1 » 0 |
| 8.89 | IUPAC digitized pKa | 1 » 0 |
| 8.89 | IUPAC digitized pKa | 1 » 0 |
| 8.93 | IUPAC digitized pKa | 1 » 0 |
| 8.98 | IUPAC digitized pKa | 1 » 0 |
| 9.11 | OCHEM | 1 » 0 |
| 9.11 | OCHEM | 1 » 0 |
| 9.11 | IUPAC digitized pKa | 1 » 0 |
| 9.12 | IUPAC digitized pKa | 1 » 0 |
| 9.13 | IUPAC digitized pKa | 1 » 0 |
| 9.13 | Baltruschat ChEMBL | 1 » 0 |
| 9.16 | OCHEM | 1 » 0 |
| 9.16 | Datawarrior | 1 » 0 |
| 9.17 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.17 | AttenGpKa training set | 1 » 0 |
| 9.18 | IUPAC digitized pKa | 1 » 0 |
| 9.18 | OCHEM | 1 » 0 |
| 9.25 | IUPAC digitized pKa | 1 » 0 |
| 9.29 | IUPAC digitized pKa | 1 » 0 |
| 9.40 | IUPAC digitized pKa | 1 » 0 |
| 9.55 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | IUPAC digitized pKa | 1 » 0 |
| 9.71 | IUPAC digitized pKa | 1 » 0 |
| 9.87 | IUPAC digitized pKa | 1 » 0 |