Molecule ID: mol5051
SMILES: c1nc2ccc3c(c2[nH]1)CCCC3
InChI: InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.90 | AttenGpKa training set | 1 » 0 |
| 5.95 | IUPAC digitized pKa | 1 » 0 |
| 12.60 | AttenGpKa training set | 0 » -1 |
| 12.80 | IUPAC digitized pKa | 0 » -1 |