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+

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.20 QSARToolbox 0 » -1
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Charge States and Microspecies Visualization