Molecule

ID:43555

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClFNO₂
Molecular Mass
344.5635232
Exact Mass
342.9410964
Charge
0
InChI
InChI=1S/C13H8BrClFNO2/c14-10-4-8(7-18)5-17(13(10)19)6-9-11(15)2-1-3-12(9)16/h1-5,7H,6H2
InChIKey
YVNJFUXNJXILFV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)c(=O)n(c1)Cc1c(F)cccc1Cl
Isomeric Smiles
n1(c(=O)c(cc(c1)C=O)Br)Cc1c(Cl)cccc1F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.813689
LogD (pH = 7.4)
2.813689
Log P
2.813689
Molar Refractivity
75.2589
Polarizability
27.801136
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
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Molecule Details
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References
Bioactivity
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