Molecule ID: mol5021
SMILES: c1ccc2c(c1)ccc1ncccc12
InChI: InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.21 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.50 | IUPAC digitized pKa | 1 » 0 |
| 4.55 | IUPAC digitized pKa | 1 » 0 |
| 4.63 | OCHEM | 1 » 0 |
| 4.70 | QSARToolbox | 1 » 0 |
| 4.70 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 5.11 | IUPAC digitized pKa | 1 » 0 |
| 5.11 | QSARToolbox | 1 » 0 |
| 5.15 | Datawarrior | 1 » 0 |
| 5.15 | AttenGpKa training set | 1 » 0 |
| 5.15 | QSARToolbox | 1 » 0 |
| 5.15 | OCHEM | 1 » 0 |