Molecule

ID:8277

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N
Molecular Mass
171.1192696
Exact Mass
171.02958379
Charge
0
InChI
InChI=1S/C8H4F3N/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2H,3H2
InChIKey
BHGADPADDLWFSR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1F)F)F
Isomeric Smiles
c1c(c(c(c(c1)CC#N)F)F)F
Calculated Properties
JChem
Acid pKa
11.447074
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0970483
LogD (pH = 7.4)
2.09701
Log P
2.0970488
Molar Refractivity
36.9941
Polarizability
13.138214
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
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Molecule Details
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References
Bioactivity
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