Molecule

ID:94437

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey
IDBYHCGSWMSFLY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)F)Cl
Isomeric Smiles
Fc1c(ccc(c1)CC#N)Cl
Calculated Properties
JChem
Acid pKa
13.298306
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4156895
LogD (pH = 7.4)
2.415689
Log P
2.4156895
Molar Refractivity
41.3661
Polarizability
15.465908
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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