Molecule

ID:7671

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
InChIKey
ZGSAFMIRVLOISC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)cccc1Cl
Isomeric Smiles
c1(c(cccc1F)Cl)CC#N
Calculated Properties
JChem
Acid pKa
11.297253
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.415689
LogD (pH = 7.4)
2.4156346
Log P
2.4156895
Molar Refractivity
41.3661
Polarizability
15.447866
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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