Molecule ID: mol35174
SMILES: CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
InChI: InChI=1S/C33H40N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13+,27-14+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | QSARToolbox | 0 » -1 |