Molecule

ID:98654

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrFN
Molecular Mass
214.0344032
Exact Mass
212.95893939
Charge
0
InChI
InChI=1S/C8H5BrFN/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3H,4H2
InChIKey
DJOXAJDFHGJTAP-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(c(c1)F)C#N
Isomeric Smiles
BrCc1cc(c(cc1)C#N)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7447813
LogD (pH = 7.4)
2.7447813
Log P
2.7447813
Molar Refractivity
44.8464
Polarizability
16.518719
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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