Molecule

ID:97656

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN
Molecular Mass
169.5834032
Exact Mass
169.00945507
Charge
0
InChI
InChI=1S/C8H5ClFN/c9-4-6-1-2-8(10)7(3-6)5-11/h1-3H,4H2
InChIKey
CSPDAAJCKMRPJS-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(c(c1)C#N)F
Isomeric Smiles
N#Cc1c(ccc(c1)CCl)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.559286
LogD (pH = 7.4)
2.559286
Log P
2.559286
Molar Refractivity
41.8629
Polarizability
15.53487
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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