Molecule ID: mol35662
SMILES: CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1
InChI: InChI=1S/C33H29N5O9S3/c1-2-37(20-21-4-3-5-27(16-21)49(42,43)44)25-10-15-29-32(19-25)38(24-8-11-26(12-9-24)48(39,40)41)31-18-23(7-14-28(31)36-29)35-30-13-6-22(34)17-33(30)50(45,46)47/h3-19H,2,20H2,1H3,(H5,34,36,39,40,41,42,43,44,45,46,47)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.50 | QSARToolbox | -1 » -2 |