Molecule ID: mol5027
SMILES: c1ccc2c(c1)ccc1cccnc12
InChI: InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.53 | IUPAC digitized pKa | 1 » 0 |
| 3.65 | IUPAC digitized pKa | 1 » 0 |
| 3.73 | OCHEM | 1 » 0 |
| 3.80 | QSARToolbox | 1 » 0 |
| 3.80 | IUPAC digitized pKa | 1 » 0 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.16 | QSARToolbox | 1 » 0 |
| 4.21 | IUPAC digitized pKa | 1 » 0 |
| 4.21 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.21 | QSARToolbox | 1 » 0 |
| 4.25 | Datawarrior | 1 » 0 |
| 4.25 | OCHEM | 1 » 0 |
| 4.25 | QSARToolbox | 1 » 0 |
| 4.25 | AttenGpKa training set | 1 » 0 |
| 4.33 | QSARToolbox | 1 » 0 |