Molecule

ID:96512

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀F₃NO₃
Molecular Mass
249.1865096
Exact Mass
249.06127785
Charge
0
InChI
InChI=1S/C10H10F3NO3/c1-2-16-9(15)14-7-5-3-4-6-8(7)17-10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
InChIKey
JRLAMFITEFEBRS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Nc1ccccc1OC(F)(F)F
Isomeric Smiles
N(c1c(cccc1)OC(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.155867
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6181667
LogD (pH = 7.4)
3.6181595
Log P
3.618167
Molar Refractivity
50.3635
Polarizability
19.797329
Polar Surface Area
47.56
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
No Data Available
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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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