Molecule

ID:43149

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃NO₂
Molecular Mass
221.1764096
Exact Mass
221.06636323
Charge
0
InChI
InChI=1S/C9H10F3NO2/c1-3-15-8(14)6-4-13(2)5-7(6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKey
VGVLPDQUSSTVGL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn(cc1C(F)(F)F)C
Isomeric Smiles
c1(c(cn(c1)C)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5149393
LogD (pH = 7.4)
2.5149393
Log P
2.5149393
Molar Refractivity
48.4611
Polarizability
17.409012
Polar Surface Area
31.23
Rotatable Bonds
4
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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