Molecule ID: mol21520

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

InChI: InChI=1S/C33H41N4O7P/c1-33(16-25-17-34-27-10-6-5-9-26(25)27,37-32(40)44-30-23-12-20-11-21(14-23)15-24(30)13-20)31(39)35-18-28(22-7-3-2-4-8-22)36-29(38)19-45(41,42)43/h2-10,17,20-21,23-24,28,30,34H,11-16,18-19H2,1H3,(H,35,39)(H,36,38)(H,37,40)(H2,41,42,43)/t20?,21?,23?,24?,28-,30?,33-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.40 OCHEM 1 » 0
3.40 Baltruschat ChEMBL 1 » 0
7.70 OCHEM -1 » -2
7.70 Baltruschat ChEMBL -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization