Molecule ID: mol6014
SMILES: N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI: InChI=1S/C9H7N5O6/c10-2-1-3-11-9-7(13(17)18)4-6(12(15)16)5-8(9)14(19)20/h4-5,11H,1,3H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -8.50 | IUPAC digitized pKa | 1 » 0 |
| -7.83 | AttenGpKa training set | 1 » 0 |