Molecule

ID:17890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO
Molecular Mass
239.1932296
Exact Mass
239.05579854
Charge
0
InChI
InChI=1S/C12H8F3NO/c13-12(14,15)9-3-1-4-10(7-9)16-6-2-5-11(16)8-17/h1-8H
InChIKey
IKOMWABSKKZKMK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1(c2cc(ccc2)C(F)(F)F)c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8843
LogD (pH = 7.4)
2.8843
Log P
2.8843
Molar Refractivity
68.2456
Polarizability
21.254333
Polar Surface Area
22.0
Rotatable Bonds
3
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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