Molecule ID: mol26277
SMILES: O=c1[nH]c(N2CCCC2)nc2ccccc12
InChI: InChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)13-12(14-11)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,13,14,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.68 | AttenGpKa training set | 1 » 0 |
| 10.74 | AttenGpKa training set | 0 » -1 |