Molecule ID: mol26166
SMILES: CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12
InChI: InChI=1S/C15H20N4O2/c1-3-18(4-2)10-9-17-14-7-8-16-15-11-12(19(20)21)5-6-13(14)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.28 | AttenGpKa training set | 2 » 1 |
| 8.80 | AttenGpKa training set | 1 » 0 |