Molecule

ID:68428

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrFN
Molecular Mass
214.0344032
Exact Mass
212.95893939
Charge
0
InChI
InChI=1S/C8H5BrFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
QLASQEZPJFNZQC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1F)Br
Isomeric Smiles
C(c1c(cc(cc1)Br)F)C#N
Calculated Properties
JChem
Acid pKa
12.187497
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5803974
LogD (pH = 7.4)
2.5803905
Log P
2.5803976
Molar Refractivity
44.1841
Polarizability
16.474436
Polar Surface Area
23.79
Rotatable Bonds
1
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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