Molecule ID: mol11371
SMILES: CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChI: InChI=1S/C10H11N3O7/c1-10(2,3)7-5(11(15)16)4-6(12(17)18)9(14)8(7)13(19)20/h4,14H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.59 | IUPAC digitized pKa | 0 » -1 |
| 1.59 | OCHEM | 0 » -1 |
| 1.59 | AttenGpKa training set | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |