Molecule

ID:20482

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO
Molecular Mass
239.1932296
Exact Mass
239.05579854
Charge
0
InChI
InChI=1S/C12H8F3NO/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2
InChIKey
OTXJYMNNLXASGJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)F)Oc1ccc(cc1F)F
Isomeric Smiles
O(c1c(cc(N)cc1)F)c1c(cc(cc1)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0713077
LogD (pH = 7.4)
3.072695
Log P
3.072713
Molar Refractivity
57.6484
Polarizability
20.938435
Polar Surface Area
35.25
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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