Molecule ID: mol5059
SMILES: CCc1nc2cc3ccccc3cc2[nH]1
InChI: InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.05 | AttenGpKa training set | 1 » 0 |
| 6.13 | IUPAC digitized pKa | 1 » 0 |
| 6.13 | OCHEM | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.14 | OCHEM | 1 » 0 |
| 6.14 | Datawarrior | 1 » 0 |
| 12.73 | AttenGpKa training set | 0 » -1 |
| 12.90 | IUPAC digitized pKa | 0 » -1 |
| 12.90 | Datawarrior | 0 » -1 |
| 12.90 | OCHEM | 0 » -1 |