Molecule ID: mol21674

SMILES: CCC(CC)Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1

InChI: InChI=1S/C38H35N3O5/c1-3-26(4-2)39-27-17-13-24(14-18-27)15-19-32-28-9-5-7-11-30(28)33(31-12-8-6-10-29(31)32)20-16-25-22-41(38(45)40-37(25)44)36-21-34(43)35(23-42)46-36/h5-14,17-18,22,26,34-36,39,42-43H,3-4,21,23H2,1-2H3,(H,40,44,45)/t34-,35+,36+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.70 OCHEM 1 » 0
3.70 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization