Molecule ID: mol17670
SMILES: NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
InChI: InChI=1S/C21H19N5O4S/c22-11-12-31(29,30)25-15-7-5-14(6-8-15)23-21-17-3-1-2-4-19(17)24-20-13-16(26(27)28)9-10-18(20)21/h1-10,13,25H,11-12,22H2,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.25 | Baltruschat ChEMBL | 2 » 1 |