Molecule

ID:44672

General Information
Structure
Molecular Formula
C₁₀H₄BrCl₃O₃S₂
Molecular Mass
422.52996
Exact Mass
419.78508103
Charge
0
InChI
InChI=1S/C10H4BrCl3O3S2/c11-8-1-2-9(18-8)19(15,16)17-10-6(13)3-5(12)4-7(10)14/h1-4H
InChIKey
VUTXQUTXCHDWHJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc(s1)Br
Isomeric Smiles
S(=O)(=O)(c1sc(cc1)Br)Oc1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.8833923
LogD (pH = 7.4)
5.8833923
Log P
5.8833923
Molar Refractivity
78.4032
Polarizability
32.429245
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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