Molecule ID: mol15429
SMILES: O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12
InChI: InChI=1S/C15H16N2O4/c18-15-11(10-16-5-7-21-8-6-16)9-14(17(19)20)12-3-1-2-4-13(12)15/h1-4,9,18H,5-8,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | Datawarrior | 1 » 0 |
| 3.00 | OCHEM | 1 » 0 |
| 7.98 | Datawarrior | 0 » -1 |
| 7.98 | OCHEM | 0 » -1 |
| 7.98 | QSARToolbox | 0 » -1 |