Molecule ID: mol21522

SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1

InChI: InChI=1S/C35H42N8O4/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(46)47-32-24-14-21-13-22(16-24)17-25(32)15-21)33(45)37-20-29(23-7-3-2-4-8-23)38-31(44)12-11-30-40-42-43-41-30/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,45)(H,38,44)(H,39,46)(H,40,41,42,43)/t21?,22?,24?,25?,29-,32?,35-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization