Molecule

ID:97786

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N
Molecular Mass
171.1192696
Exact Mass
171.02958379
Charge
0
InChI
InChI=1S/C8H4F3N/c1-2-6-3-4-7(12-5-6)8(9,10)11/h1,3-5H
InChIKey
JNCVSVJEAZBSAC-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(nc1)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1)C#C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1701033
LogD (pH = 7.4)
2.1701074
Log P
2.1701076
Molar Refractivity
34.6751
Polarizability
13.225213
Polar Surface Area
12.89
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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