Molecule

ID:37322

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₃O₃
Molecular Mass
331.57846
Exact Mass
329.96172719
Charge
0
InChI
InChI=1S/C14H9Cl3O3/c15-8-4-5-13(9(6-8)14(18)19)20-7-10-11(16)2-1-3-12(10)17/h1-6H,7H2,(H,18,19)
InChIKey
SYHAJCDOIYSQRK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)OCc1c(Cl)cccc1Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1c(cccc1Cl)Cl)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.510555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0282397
LogD (pH = 7.4)
1.6375582
Log P
5.0097647
Molar Refractivity
78.8044
Polarizability
30.494114
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
false
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