Molecule

ID:7175

General Information
Structure
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
InChIKey
QGPGNOMDUNQMJY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1CC#N)Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)F)CC#N
Calculated Properties
JChem
Acid pKa
11.80862
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4156895
LogD (pH = 7.4)
2.4156725
Log P
2.4156895
Molar Refractivity
41.3661
Polarizability
15.43681
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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