Molecule

ID:96213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO
Molecular Mass
243.2249896
Exact Mass
243.08709867
Charge
0
InChI
InChI=1S/C12H12F3NO/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)12(13,14)15/h2-9,16H,1H3
InChIKey
FVGVHYUYESBBLJ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)N/C=C/C(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)/C=C/NC(c1ccccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3386762
LogD (pH = 7.4)
3.340908
Log P
3.3409367
Molar Refractivity
59.2939
Polarizability
21.604824
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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