Molecule ID: mol1024
SMILES: CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI: InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.18 | Hunt | 1 » 0 |
| 0.20 | OCHEM | 1 » 0 |
| 0.20 | OCHEM | 1 » 0 |
| 0.21 | AttenGpKa training set | 1 » 0 |