Molecule ID: mol4848
SMILES: Nc1ncnc2nc[nH]c12
InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.23 | AttenGpKa training set | 3 » 2 |
| -0.43 | AttenGpKa training set | 2 » 1 |
| 3.70 | IUPAC digitized pKa | 1 » 0 |
| 3.98 | QSARToolbox | 1 » 0 |
| 3.99 | IUPAC digitized pKa | 1 » 0 |
| 4.02 | QSARToolbox | 1 » 0 |
| 4.02 | IUPAC digitized pKa | 1 » 0 |
| 4.06 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | QSARToolbox | 1 » 0 |
| 4.07 | QSARToolbox | 1 » 0 |
| 4.07 | QSARToolbox | 1 » 0 |
| 4.08 | IUPAC digitized pKa | 1 » 0 |
| 4.12 | QSARToolbox | 1 » 0 |
| 4.12 | QSARToolbox | 1 » 0 |
| 4.12 | IUPAC digitized pKa | 1 » 0 |
| 4.12 | IUPAC digitized pKa | 1 » 0 |
| 4.12 | IUPAC digitized pKa | 1 » 0 |
| 4.15 | IUPAC digitized pKa | 1 » 0 |
| 4.15 | QSARToolbox | 1 » 0 |
| 4.15 | QSARToolbox | 1 » 0 |
| 4.18 | QSARToolbox | 1 » 0 |
| 4.18 | IUPAC digitized pKa | 1 » 0 |
| 4.18 | IUPAC digitized pKa | 1 » 0 |
| 4.19 | IUPAC digitized pKa | 1 » 0 |
| 4.20 | IUPAC digitized pKa | 1 » 0 |
| 4.20 | Datawarrior | 1 » 0 |
| 4.22 | QSARToolbox | 1 » 0 |
| 4.22 | QSARToolbox | 1 » 0 |
| 4.22 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | AttenGpKa training set | 1 » 0 |
| 4.23 | OCHEM | 1 » 0 |
| 4.25 | QSARToolbox | 1 » 0 |
| 4.25 | QSARToolbox | 1 » 0 |
| 4.26 | Datawarrior | 1 » 0 |
| 4.30 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | QSARToolbox | 1 » 0 |
| 9.21 | IUPAC digitized pKa | 0 » -1 |
| 9.35 | QSARToolbox | 0 » -1 |
| 9.35 | QSARToolbox | 0 » -1 |
| 9.45 | IUPAC digitized pKa | 0 » -1 |
| 9.49 | IUPAC digitized pKa | 0 » -1 |
| 9.52 | IUPAC digitized pKa | 0 » -1 |
| 9.53 | IUPAC digitized pKa | 0 » -1 |
| 9.67 | IUPAC digitized pKa | 0 » -1 |
| 9.67 | QSARToolbox | 0 » -1 |
| 9.70 | QSARToolbox | 0 » -1 |
| 9.70 | IUPAC digitized pKa | 0 » -1 |
| 9.70 | IUPAC digitized pKa | 0 » -1 |
| 9.71 | IUPAC digitized pKa | 0 » -1 |
| 9.74 | Datawarrior | 0 » -1 |
| 9.75 | IUPAC digitized pKa | 0 » -1 |
| 9.75 | QSARToolbox | 0 » -1 |
| 9.80 | QSARToolbox | 0 » -1 |
| 9.80 | QSARToolbox | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.83 | QSARToolbox | 0 » -1 |
| 9.83 | IUPAC digitized pKa | 0 » -1 |
| 9.85 | QSARToolbox | 0 » -1 |
| 9.86 | Datawarrior | 0 » -1 |
| 9.87 | QSARToolbox | 0 » -1 |
| 9.87 | QSARToolbox | 0 » -1 |
| 9.87 | IUPAC digitized pKa | 0 » -1 |
| 9.95 | QSARToolbox | 0 » -1 |
| 9.95 | AttenGpKa training set | 0 » -1 |
| 9.96 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |