Molecule ID: mol21605
SMILES: COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O
InChI: InChI=1S/C21H18N4O5S/c1-30-20-11-13(7-10-18(20)24-31(2,28)29)22-21-15-5-3-4-6-17(15)23-19-12-14(25(26)27)8-9-16(19)21/h3-12,24H,1-2H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.72 | OCHEM | 1 » 0 |
| 5.72 | Baltruschat ChEMBL | 1 » 0 |