Molecule

ID:7071

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₄N
Molecular Mass
189.1097328
Exact Mass
189.02016198
Charge
0
InChI
InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChIKey
LCCPQUYXMFXCAC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1C(F)(F)F)F
Isomeric Smiles
c1(cc(ccc1C#N)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8498924
LogD (pH = 7.4)
2.8498924
Log P
2.8498924
Molar Refractivity
37.9697
Polarizability
13.271739
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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