Molecule ID: mol26578
SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
InChI: InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/b8-5+,11-7+,28-12+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.50 | AttenGpKa training set | -2 » -3 |