Molecule
ID:67877
General Information
Molecular Formula
C₁₁H₇BrFN
Molecular Mass
252.0823832
Exact Mass
250.97458945
Charge
0
InChI
InChI=1S/C11H7BrFN/c12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8/h1-7H
InChIKey
DWWNZCMYXUKIBW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1cncc(c1)Br
Isomeric Smiles
c1c(cc(cn1)c1ccc(cc1)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.312857
LogD (pH = 7.4)
3.3142357
Log P
3.3142533
Molar Refractivity
56.8765
Polarizability
22.756653
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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