Molecule ID: mol21673

SMILES: CNc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1

InChI: InChI=1S/C34H27N3O5/c1-35-23-14-10-21(11-15-23)12-16-28-24-6-2-4-8-26(24)29(27-9-5-3-7-25(27)28)17-13-22-19-37(34(41)36-33(22)40)32-18-30(39)31(20-38)42-32/h2-11,14-15,19,30-32,35,38-39H,18,20H2,1H3,(H,36,40,41)/t30-,31+,32+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
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