Molecule

ID:8279

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N
Molecular Mass
171.1192696
Exact Mass
171.02958379
Charge
0
InChI
InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
InChIKey
PQIFHBOOYBTJLD-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)ccc(c1F)F
Isomeric Smiles
c1cc(c(c(c1F)CC#N)F)F
Calculated Properties
JChem
Acid pKa
9.85181
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0970294
LogD (pH = 7.4)
2.0955184
Log P
2.0970488
Molar Refractivity
36.9941
Polarizability
13.140342
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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