Molecule ID: mol20377

SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)/C=C/C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C

InChI: InChI=1S/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/b12-11+

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