Molecule

ID:7174

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChIKey
LJHVKGPLTKDUFW-UHFFFAOYSA-N
Canonic Smiles
Fc1c(CC#N)cccc1Cl
Isomeric Smiles
c1(c(c(ccc1)Cl)F)CC#N
Calculated Properties
JChem
Acid pKa
11.970133
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4156895
LogD (pH = 7.4)
2.415678
Log P
2.4156895
Molar Refractivity
41.3661
Polarizability
15.46625
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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