Molecule ID: mol29628
SMILES: O=C(O)CCCCCC1=CC=CC2=NC=CN12
InChI: InChI=1S/C13H16N2O2/c16-13(17)8-3-1-2-5-11-6-4-7-12-14-9-10-15(11)12/h4,6-7,9-10H,1-3,5,8H2,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.51 | AttenGpKa training set | 1 » 0 |
| 6.01 | AttenGpKa training set | 0 » -1 |