Molecule ID: mol4846
SMILES: c1ncc2[nH]cnc2n1
InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.00 | AttenGpKa training set | 3 » 2 |
| -1.66 | AttenGpKa training set | 2 » 1 |
| 2.30 | IUPAC digitized pKa | 1 » 0 |
| 2.39 | AttenGpKa training set | 1 » 0 |
| 2.39 | QSARToolbox | 1 » 0 |
| 2.45 | Datawarrior | 1 » 0 |
| 2.45 | OCHEM | 1 » 0 |
| 2.48 | IUPAC digitized pKa | 1 » 0 |
| 2.52 | QSARToolbox | 1 » 0 |
| 2.52 | QSARToolbox | 1 » 0 |
| 8.35 | IUPAC digitized pKa | 0 » -1 |
| 8.50 | IUPAC digitized pKa | 0 » -1 |
| 8.72 | IUPAC digitized pKa | 0 » -1 |
| 8.72 | QSARToolbox | 0 » -1 |
| 8.92 | Datawarrior | 0 » -1 |
| 8.92 | QSARToolbox | 0 » -1 |
| 8.92 | QSARToolbox | 0 » -1 |
| 8.92 | OCHEM | 0 » -1 |
| 8.93 | AttenGpKa training set | 0 » -1 |
| 8.93 | QSARToolbox | 0 » -1 |
| 8.96 | IUPAC digitized pKa | 0 » -1 |
| 8.96 | IUPAC digitized pKa | 0 » -1 |
| 8.98 | QSARToolbox | 0 » -1 |
| 8.98 | IUPAC digitized pKa | 0 » -1 |