Molecule ID: mol20926

SMILES: C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C

InChI: InChI=1S/C29H38N4O4/c1-20-27(34)32-24(19-21-9-4-3-5-10-21)28(35)31-16-8-12-22-11-6-7-13-25(22)37-18-17-30-26(23-14-15-23)29(36)33(20)2/h3-7,9-11,13,20,23-24,26,30H,8,12,14-19H2,1-2H3,(H,31,35)(H,32,34)/t20-,24-,26+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization