Molecule ID: mol3782
SMILES: c1ccc(-c2ccccn2)nc1
InChI: InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.52 | QSARToolbox | 2 » 1 |
| -0.20 | AttenGpKa training set | 2 » 1 |
| -0.15 | QSARToolbox | 2 » 1 |
| 1.40 | QSARToolbox | 2 » 1 |
| 1.47 | Datawarrior | 2 » 1 |
| 1.51 | QSARToolbox | 2 » 1 |
| 1.51 | QSARToolbox | 2 » 1 |
| 2.98 | QSARToolbox | 2 » 1 |
| 3.15 | QSARToolbox | 2 » 1 |
| 3.34 | QSARToolbox | 1 » 0 |
| 3.36 | QSARToolbox | 1 » 0 |
| 3.42 | QSARToolbox | 1 » 0 |
| 3.71 | QSARToolbox | 1 » 0 |
| 3.75 | QSARToolbox | 1 » 0 |
| 3.95 | OCHEM | 1 » 0 |
| 4.03 | QSARToolbox | 1 » 0 |
| 4.07 | QSARToolbox | 1 » 0 |
| 4.14 | QSARToolbox | 1 » 0 |
| 4.19 | IUPAC digitized pKa | 1 » 0 |
| 4.19 | QSARToolbox | 1 » 0 |
| 4.21 | QSARToolbox | 1 » 0 |
| 4.23 | QSARToolbox | 1 » 0 |
| 4.26 | IUPAC digitized pKa | 1 » 0 |
| 4.26 | QSARToolbox | 1 » 0 |
| 4.30 | QSARToolbox | 1 » 0 |
| 4.33 | QSARToolbox | 1 » 0 |
| 4.33 | IUPAC digitized pKa | 1 » 0 |
| 4.33 | IUPAC digitized pKa | 1 » 0 |
| 4.33 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.33 | OCHEM | 1 » 0 |
| 4.33 | OCHEM | 1 » 0 |
| 4.33 | IUPAC digitized pKa | 1 » 0 |
| 4.34 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | QSARToolbox | 1 » 0 |
| 4.36 | AttenGpKa training set | 1 » 0 |
| 4.36 | QSARToolbox | 1 » 0 |
| 4.36 | QSARToolbox | 1 » 0 |
| 4.37 | QSARToolbox | 1 » 0 |
| 4.38 | IUPAC digitized pKa | 1 » 0 |
| 4.40 | QSARToolbox | 1 » 0 |
| 4.42 | Datawarrior | 1 » 0 |
| 4.42 | OCHEM | 1 » 0 |
| 4.44 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | IUPAC digitized pKa | 1 » 0 |
| 4.44 | QSARToolbox | 1 » 0 |
| 4.44 | QSARToolbox | 1 » 0 |
| 4.44 | QSARToolbox | 1 » 0 |
| 4.46 | IUPAC digitized pKa | 1 » 0 |
| 4.47 | QSARToolbox | 1 » 0 |
| 4.48 | IUPAC digitized pKa | 1 » 0 |
| 4.48 | QSARToolbox | 1 » 0 |
| 4.51 | IUPAC digitized pKa | 1 » 0 |
| 4.54 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | IUPAC digitized pKa | 1 » 0 |