Molecule

ID:95013

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₃N₂
Molecular Mass
222.1660096
Exact Mass
222.04048283
Charge
0
InChI
InChI=1S/C11H5F3N2/c12-11(13,14)10-3-1-2-8(5-10)4-9(6-15)7-16/h1-5H
InChIKey
IAGXCFRBKLIQIR-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1cccc(c1)C(F)(F)F)C#N
Isomeric Smiles
FC(c1cccc(c1)C=C(C#N)C#N)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0504088
LogD (pH = 7.4)
3.0504088
Log P
3.0504088
Molar Refractivity
53.0665
Polarizability
18.36251
Polar Surface Area
47.58
Rotatable Bonds
2
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
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References
Bioactivity
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