Molecule ID: mol3349
SMILES: CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI: InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.26 | IUPAC digitized pKa | 1 » 0 |
| -5.38 | AttenGpKa training set | 1 » 0 |
| -4.98 | QSARToolbox | 1 » 0 |
| -4.92 | OCHEM | 1 » 0 |
| -4.92 | OCHEM | 1 » 0 |
| -4.85 | QSARToolbox | 1 » 0 |
| -4.81 | IUPAC digitized pKa | 1 » 0 |
| -4.67 | QSARToolbox | 1 » 0 |
| -4.67 | IUPAC digitized pKa | 1 » 0 |