Molecule

ID:93243

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₄N
Molecular Mass
189.1097328
Exact Mass
189.02016198
Charge
0
InChI
InChI=1S/C8H3F4N/c9-5-3-4(1-2-13)6(10)8(12)7(5)11/h3H,1H2
InChIKey
XJZKJYAPEYUEHS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(cc(c(c1F)F)F)CC#N
Calculated Properties
JChem
Acid pKa
10.699086
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.239748
LogD (pH = 7.4)
2.239533
Log P
2.2397506
Molar Refractivity
37.2105
Polarizability
13.064108
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
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References
Bioactivity
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