Molecule ID: mol17202

SMILES: CC(C)(C)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/C37H33N3O5/c1-37(2,3)39-25-16-12-23(13-17-25)14-18-30-26-8-4-6-10-28(26)31(29-11-7-5-9-27(29)30)19-15-24-21-40(36(44)38-35(24)43)34-20-32(42)33(22-41)45-34/h4-13,16-17,21,32-34,39,41-42H,20,22H2,1-3H3,(H,38,43,44)/t32-,33+,34+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization