Molecule

ID:8280

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N
Molecular Mass
171.1192696
Exact Mass
171.02958379
Charge
0
InChI
InChI=1S/C8H4F3N/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKey
JTYBTJVFXUKNKW-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(F)c(cc1F)F
Isomeric Smiles
c1(c(cc(c(c1)CC#N)F)F)F
Calculated Properties
JChem
Acid pKa
11.304548
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.097048
LogD (pH = 7.4)
2.0969946
Log P
2.0970488
Molar Refractivity
36.9941
Polarizability
13.140468
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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