Molecule ID: mol3931
SMILES: Oc1cc2ccccc2cc1C1=NCCN1
InChI: InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.01 | IUPAC digitized pKa | 1 » 0 |
| 7.01 | Datawarrior | 1 » 0 |
| 7.01 | OCHEM | 1 » 0 |
| 7.01 | AttenGpKa training set | 1 » 0 |
| 7.01 | OCHEM | 1 » 0 |
| 10.85 | IUPAC digitized pKa | 0 » -1 |
| 10.85 | Datawarrior | 0 » -1 |
| 10.85 | OCHEM | 0 » -1 |
| 10.85 | OCHEM | 0 » -1 |
| 10.85 | AttenGpKa training set | 0 » -1 |