Molecule

ID:9151

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NO
Molecular Mass
187.1186696
Exact Mass
187.02449841
Charge
0
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
InChIKey
DCZAPXGEZYVQNX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)OC(F)(F)F
Isomeric Smiles
c1cc(cc(c1)C#N)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2604537
LogD (pH = 7.4)
3.2604537
Log P
3.2604537
Molar Refractivity
34.8499
Polarizability
14.150172
Polar Surface Area
33.02
Rotatable Bonds
2
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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