Molecule ID: mol21677

SMILES: CN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1

InChI: InChI=1S/C35H29N3O5/c1-37(2)24-15-11-22(12-16-24)13-17-29-25-7-3-5-9-27(25)30(28-10-6-4-8-26(28)29)18-14-23-20-38(35(42)36-34(23)41)33-19-31(40)32(21-39)43-33/h3-12,15-16,20,31-33,39-40H,19,21H2,1-2H3,(H,36,41,42)/t31-,32+,33+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization