Molecule ID: mol2589
SMILES: NCCc1c[nH]cn1
InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.36 | IUPAC digitized pKa | 2 » 1 |
| 5.36 | QSARToolbox | 2 » 1 |
| 5.59 | QSARToolbox | 2 » 1 |
| 5.60 | IUPAC digitized pKa | 2 » 1 |
| 5.60 | QSARToolbox | 2 » 1 |
| 5.60 | IUPAC digitized pKa | 2 » 1 |
| 5.65 | IUPAC digitized pKa | 2 » 1 |
| 5.68 | QSARToolbox | 2 » 1 |
| 5.78 | IUPAC digitized pKa | 2 » 1 |
| 5.78 | OCHEM | 2 » 1 |
| 5.78 | OCHEM | 2 » 1 |
| 5.79 | QSARToolbox | 2 » 1 |
| 5.84 | IUPAC digitized pKa | 2 » 1 |
| 5.86 | IUPAC digitized pKa | 2 » 1 |
| 5.86 | IUPAC digitized pKa | 2 » 1 |
| 5.86 | QSARToolbox | 2 » 1 |
| 5.87 | IUPAC digitized pKa | 2 » 1 |
| 5.88 | IUPAC digitized pKa | 2 » 1 |
| 5.88 | QSARToolbox | 2 » 1 |
| 5.90 | QSARToolbox | 2 » 1 |
| 5.91 | IUPAC digitized pKa | 2 » 1 |
| 5.94 | IUPAC digitized pKa | 2 » 1 |
| 5.94 | IUPAC digitized pKa | 2 » 1 |
| 5.94 | QSARToolbox | 2 » 1 |
| 5.97 | AttenGpKa training set | 2 » 1 |
| 5.97 | QSARToolbox | 2 » 1 |
| 5.97 | IUPAC digitized pKa | 2 » 1 |
| 6.01 | QSARToolbox | 2 » 1 |
| 6.02 | IUPAC digitized pKa | 2 » 1 |
| 6.03 | QSARToolbox | 2 » 1 |
| 6.04 | IUPAC digitized pKa | 2 » 1 |
| 6.05 | IUPAC digitized pKa | 2 » 1 |
| 6.06 | IUPAC digitized pKa | 2 » 1 |
| 6.07 | Baltruschat ChEMBL | 2 » 1 |
| 6.08 | QSARToolbox | 2 » 1 |
| 6.08 | IUPAC digitized pKa | 2 » 1 |
| 6.08 | Datawarrior | 2 » 1 |
| 6.12 | IUPAC digitized pKa | 2 » 1 |
| 6.13 | IUPAC digitized pKa | 2 » 1 |
| 6.14 | IUPAC digitized pKa | 2 » 1 |
| 6.20 | OCHEM | 2 » 1 |
| 6.23 | IUPAC digitized pKa | 2 » 1 |
| 6.28 | Datawarrior | 2 » 1 |
| 6.38 | QSARToolbox | 2 » 1 |
| 6.63 | IUPAC digitized pKa | 2 » 1 |
| 6.63 | QSARToolbox | 2 » 1 |
| 6.83 | IUPAC digitized pKa | 2 » 1 |
| 9.05 | IUPAC digitized pKa | 1 » 0 |
| 9.05 | QSARToolbox | 1 » 0 |
| 9.20 | IUPAC digitized pKa | 1 » 0 |
| 9.27 | QSARToolbox | 1 » 0 |
| 9.39 | IUPAC digitized pKa | 1 » 0 |
| 9.39 | QSARToolbox | 1 » 0 |
| 9.40 | IUPAC digitized pKa | 1 » 0 |
| 9.40 | Datawarrior | 1 » 0 |
| 9.47 | IUPAC digitized pKa | 1 » 0 |
| 9.48 | QSARToolbox | 1 » 0 |
| 9.52 | IUPAC digitized pKa | 1 » 0 |
| 9.61 | IUPAC digitized pKa | 1 » 0 |
| 9.64 | IUPAC digitized pKa | 1 » 0 |
| 9.64 | QSARToolbox | 1 » 0 |
| 9.68 | IUPAC digitized pKa | 1 » 0 |
| 9.68 | QSARToolbox | 1 » 0 |
| 9.70 | QSARToolbox | 1 » 0 |
| 9.70 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | Jensen | 1 » 0 |
| 9.73 | IUPAC digitized pKa | 1 » 0 |
| 9.75 | IUPAC digitized pKa | 1 » 0 |
| 9.75 | IUPAC digitized pKa | 1 » 0 |
| 9.76 | IUPAC digitized pKa | 1 » 0 |
| 9.76 | OCHEM | 1 » 0 |
| 9.76 | OCHEM | 1 » 0 |
| 9.76 | OCHEM | 1 » 0 |
| 9.76 | OCHEM | 1 » 0 |
| 9.76 | OCHEM | 1 » 0 |
| 9.76 | QSARToolbox | 1 » 0 |
| 9.77 | AttenGpKa training set | 1 » 0 |
| 9.80 | IUPAC digitized pKa | 1 » 0 |
| 9.80 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.80 | OCHEM | 1 » 0 |
| 9.80 | QSARToolbox | 1 » 0 |
| 9.80 | QSARToolbox | 1 » 0 |
| 9.81 | Baltruschat ChEMBL | 1 » 0 |
| 9.82 | QSARToolbox | 1 » 0 |
| 9.83 | IUPAC digitized pKa | 1 » 0 |
| 9.86 | QSARToolbox | 1 » 0 |
| 9.87 | OCHEM | 1 » 0 |
| 9.87 | Datawarrior | 1 » 0 |
| 9.88 | IUPAC digitized pKa | 1 » 0 |
| 9.88 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | QSARToolbox | 1 » 0 |
| 9.93 | IUPAC digitized pKa | 1 » 0 |
| 10.01 | IUPAC digitized pKa | 1 » 0 |
| 10.03 | IUPAC digitized pKa | 1 » 0 |
| 10.35 | IUPAC digitized pKa | 1 » 0 |
| 10.50 | IUPAC digitized pKa | 1 » 0 |
| 10.50 | QSARToolbox | 1 » 0 |