Molecule
ID:100609
General Information
Molecular Formula
C₈H₅BrFN
Molecular Mass
214.0344032
Exact Mass
212.95893939
Charge
0
InChI
InChI=1S/C8H5BrFN/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey
FSKMLBLIAOVQCF-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(F)cc(c1)Br
Isomeric Smiles
Brc1cc(cc(c1)CC#N)F
Calculated Properties
JChem
Acid pKa
13.052872
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5803976
LogD (pH = 7.4)
2.5803967
Log P
2.5803976
Molar Refractivity
44.1841
Polarizability
16.474573
Polar Surface Area
23.79
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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