Molecule ID: mol5055
SMILES: Nc1nc2cc3c(cc2[nH]1)CCCC3
InChI: InChI=1S/C11H13N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H3,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.58 | AttenGpKa training set | 1 » 0 |
| 7.64 | IUPAC digitized pKa | 1 » 0 |
| 7.69 | Datawarrior | 1 » 0 |
| 7.69 | QSARToolbox | 1 » 0 |
| 7.69 | OCHEM | 1 » 0 |