Molecule
ID:70926
General Information
Molecular Formula
C₈H₅BrFN
Molecular Mass
214.0344032
Exact Mass
212.95893939
Charge
0
InChI
InChI=1S/C8H5BrFN/c1-5-2-6(10)3-8(9)7(5)4-11/h2-3H,1H3
InChIKey
JHKAGGIPLGOTCY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(cc1Br)F
Isomeric Smiles
C(#N)c1c(cc(cc1C)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2542179
LogD (pH = 7.4)
3.2542179
Log P
3.2542179
Molar Refractivity
44.66
Polarizability
16.54354
Polar Surface Area
23.79
Rotatable Bonds
0
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
No Data Available
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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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