Molecule ID: mol35175

SMILES: CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C

InChI: InChI=1S/C35H44N4O6/c1-9-21-19(5)33(44)38-27(21)15-25-17(3)23(11-13-29(40)41)31(36-25)35(7,8)32-24(12-14-30(42)43)18(4)26(37-32)16-28-22(10-2)20(6)34(45)39-28/h15-16,36-37H,9-14H2,1-8H3,(H,38,44)(H,39,45)(H,40,41)(H,42,43)/b27-15+,28-16+

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