Molecule ID: mol21676

SMILES: CCCCNc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1

InChI: InChI=1S/C37H33N3O5/c1-2-3-20-38-26-16-12-24(13-17-26)14-18-31-27-8-4-6-10-29(27)32(30-11-7-5-9-28(30)31)19-15-25-22-40(37(44)39-36(25)43)35-21-33(42)34(23-41)45-35/h4-13,16-17,22,33-35,38,41-42H,2-3,20-21,23H2,1H3,(H,39,43,44)/t33-,34+,35+/m0/s1

Experimental Macro pKa Values

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