Molecule ID: mol20381

SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C

InChI: InChI=1S/C46H60N14O8/c1-55(2)16-10-14-47-43(65)35-21-33(27-57(35)5)53-45(67)37-19-31(25-59(37)7)51-39(61)23-49-41(63)29-12-9-13-30(18-29)42(64)50-24-40(62)52-32-20-38(60(8)26-32)46(68)54-34-22-36(58(6)28-34)44(66)48-15-11-17-56(3)4/h9,12-13,18-22,25-28H,10-11,14-17,23-24H2,1-8H3,(H,47,65)(H,48,66)(H,49,63)(H,50,64)(H,51,61)(H,52,62)(H,53,67)(H,54,68)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.50 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization