Molecule ID: mol21093

SMILES: CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1

InChI: InChI=1S/C29H36N6O3/c1-19(36)33-9-11-34(12-10-33)21-14-22(15-21)35-16-25(26-27(30)31-18-32-28(26)35)20-3-2-4-24(13-20)37-17-29-7-5-23(38-29)6-8-29/h2-4,13,16,18,21-23H,5-12,14-15,17H2,1H3,(H2,30,31,32)/t21-,22+,23?,29?

Experimental Macro pKa Values

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