Molecule ID: mol21510

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

InChI: InChI=1S/C35H45N4O6P/c1-35(19-27-20-36-29-11-7-6-10-28(27)29,39-34(42)45-32-25-15-22-14-23(17-25)18-26(32)16-22)33(41)37-21-30(24-8-4-3-5-9-24)38-31(40)12-13-46(2,43)44/h3-11,20,22-23,25-26,30,32,36H,12-19,21H2,1-2H3,(H,37,41)(H,38,40)(H,39,42)(H,43,44)/t22?,23?,25?,26?,30-,32?,35-/m1/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