Molecule

ID:98733

General Information
Structure
Molecular Formula
C₁₂H₈F₃NO
Molecular Mass
239.1932296
Exact Mass
239.05579854
Charge
0
InChI
InChI=1S/C12H8F3NO/c13-12(14,15)9-6-7-11(16-8-9)17-10-4-2-1-3-5-10/h1-8H
InChIKey
PQGUJZLNSPLGSZ-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)Oc1ccccc1)(F)F
Isomeric Smiles
n1c(ccc(c1)C(F)(F)F)Oc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7281582
LogD (pH = 7.4)
3.7281666
Log P
3.7281666
Molar Refractivity
56.4291
Polarizability
20.848177
Polar Surface Area
22.12
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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