Molecule
ID:94801
General Information
Molecular Formula
C₈H₉BrFN
Molecular Mass
218.0661632
Exact Mass
216.99023951
Charge
0
InChI
InChI=1S/C8H9BrFN/c1-11(2)8-4-3-6(10)5-7(8)9/h3-5H,1-2H3
InChIKey
VLXWMTFSGVQASW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)N(C)C
Isomeric Smiles
N(c1c(cc(cc1)F)Br)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9926991
LogD (pH = 7.4)
2.9927437
Log P
2.9927442
Molar Refractivity
48.3258
Polarizability
17.714005
Polar Surface Area
3.24
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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