Molecule
ID:68336
General Information
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3
InChIKey
IOKBJSAKTZEMBR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1Cl)C)F
Isomeric Smiles
C(#N)c1c(c(c(cc1)F)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.08951
LogD (pH = 7.4)
3.08951
Log P
3.08951
Molar Refractivity
41.842
Polarizability
15.531862
Polar Surface Area
23.79
Rotatable Bonds
0
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
No Data Available
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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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