Molecule

ID:43554

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrCl₂NO₂
Molecular Mass
361.01812
Exact Mass
358.91154586
Charge
0
InChI
InChI=1S/C13H8BrCl2NO2/c14-10-3-9(7-18)6-17(13(10)19)5-8-1-2-11(15)12(16)4-8/h1-4,6-7H,5H2
InChIKey
OUEXHZCYXOKZAK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(Cc2ccc(c(c2)Cl)Cl)c(=O)c(c1)Br
Isomeric Smiles
n1(c(=O)c(cc(c1)C=O)Br)Cc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2750316
LogD (pH = 7.4)
3.2750316
Log P
3.2750316
Molar Refractivity
79.8473
Polarizability
29.959639
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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