Molecule

ID:111330

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₄O₂
Molecular Mass
338.01342
Exact Mass
335.92784022
Charge
0
InChI
InChI=1S/C13H8Cl4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2
InChIKey
PKKDWPSOOQBWFB-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
Isomeric Smiles
Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
Calculated Properties
JChem
Acid pKa
5.713061
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.6684923
LogD (pH = 7.4)
4.301238
Log P
5.874088
Molar Refractivity
78.9762
Polarizability
30.539948
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation