Molecule ID: mol31034
SMILES: O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1O
InChI: InChI=1S/C19H10N4O13S/c24-17-12(20(26)27)5-9(6-13(17)21(28)29)19(11-3-1-2-4-16(11)37(34,35)36-19)10-7-14(22(30)31)18(25)15(8-10)23(32)33/h1-8,24-25H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | AttenGpKa training set | 0 » -1 |