Molecule

ID:95008

General Information
Structure
Molecular Formula
C₁₀H₄BrFN₂
Molecular Mass
251.0545632
Exact Mass
249.95418836
Charge
0
InChI
InChI=1S/C10H4BrFN2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-4H
InChIKey
YKXHGAAQYXIMFI-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc(cc1F)Br)C#N
Isomeric Smiles
Fc1cc(ccc1C=C(C#N)C#N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.084015
LogD (pH = 7.4)
3.084015
Log P
3.084015
Molar Refractivity
54.932
Polarizability
19.824165
Polar Surface Area
47.58
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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