Molecule ID: mol3696
SMILES: c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChI: InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.64 | IUPAC digitized pKa | 2 » 1 |
| 2.64 | QSARToolbox | 2 » 1 |
| 3.08 | QSARToolbox | 2 » 1 |
| 3.27 | QSARToolbox | 2 » 1 |
| 3.27 | IUPAC digitized pKa | 2 » 1 |
| 3.28 | QSARToolbox | 2 » 1 |
| 3.28 | Datawarrior | 2 » 1 |
| 3.46 | IUPAC digitized pKa | 2 » 1 |
| 3.97 | OCHEM | 1 » 0 |
| 4.33 | QSARToolbox | 1 » 0 |
| 4.33 | IUPAC digitized pKa | 1 » 0 |
| 4.33 | OCHEM | 1 » 0 |
| 4.66 | QSARToolbox | 1 » 0 |
| 4.66 | QSARToolbox | 1 » 0 |
| 4.66 | IUPAC digitized pKa | 1 » 0 |
| 4.66 | Datawarrior | 1 » 0 |
| 4.68 | IUPAC digitized pKa | 1 » 0 |