Molecule ID: mol21340
SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12
InChI: InChI=1S/C21H17N5O7S/c1-33-20-9-12(24-34(2,31)32)3-8-17(20)23-21-15-6-4-13(25(27)28)10-18(15)22-19-11-14(26(29)30)5-7-16(19)21/h3-11,24H,1-2H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.82 | Baltruschat ChEMBL | 1 » 0 |