Molecule

ID:71553

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₆
Molecular Mass
403.81302
Exact Mass
403.08226498
Charge
0
InChI
InChI=1S/C20H18ClNO6/c21-15-8-4-13(5-9-15)17(23)12-28-20(27)14-6-10-16(11-7-14)22-18(24)2-1-3-19(25)26/h4-11H,1-3,12H2,(H,22,24)(H,25,26)
InChIKey
AHXLKAODOALPHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)OCC(=O)c1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)C(=O)OCC(=O)c1ccc(cc1)Cl)NC(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9039466
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.71824
LogD (pH = 7.4)
0.10858315
Log P
3.3201315
Molar Refractivity
103.1471
Polarizability
39.123875
Polar Surface Area
109.77
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation