Molecule ID: mol30208

SMILES: CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc(O)c1=O

InChI: InChI=1S/C33H36N6O9/c1-34(28(43)19-37-10-4-7-25(40)31(37)46)16-22-13-23(17-35(2)29(44)20-38-11-5-8-26(41)32(38)47)15-24(14-22)18-36(3)30(45)21-39-12-6-9-27(42)33(39)48/h4-15,40-42H,16-21H2,1-3H3

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.27 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization