Molecule

ID:93167

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey
GWPLYSLPTCBNDL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(F)cc(c1)Cl
Isomeric Smiles
Fc1cc(cc(c1)Cl)CC#N
Calculated Properties
JChem
Acid pKa
12.935122
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4156895
LogD (pH = 7.4)
2.4156883
Log P
2.4156895
Molar Refractivity
41.3661
Polarizability
15.444303
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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