Molecule ID: mol5063
SMILES: c1nc2cc3c(cc2[nH]1)CCCC3
InChI: InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.89 | AttenGpKa training set | 1 » 0 |
| 5.96 | IUPAC digitized pKa | 1 » 0 |
| 5.98 | Datawarrior | 1 » 0 |
| 5.98 | OCHEM | 1 » 0 |
| 5.98 | QSARToolbox | 1 » 0 |
| 13.16 | AttenGpKa training set | 0 » -1 |
| 13.33 | IUPAC digitized pKa | 0 » -1 |
| 13.33 | Datawarrior | 0 » -1 |
| 13.33 | OCHEM | 0 » -1 |