Molecule ID: mol34639
SMILES: COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
InChI: InChI=1S/C23H18N4O6S/c1-32-16-5-9-19-21(11-16)26-23(25-19)18-8-2-14(12-24)10-20(18)27-34(30,31)17-6-3-15(4-7-17)33-13-22(28)29/h2-11,27H,13H2,1H3,(H,25,26)(H,28,29)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.88 | QSARToolbox | -1 » -2 |