Molecule
ID:43154
General Information
Molecular Formula
C₈H₈F₃NO₂
Molecular Mass
207.1498296
Exact Mass
207.05071316
Charge
0
InChI
InChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h3-4,12H,2H2,1H3
InChIKey
OPRFQUCZHDBZHE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]cc1C(F)(F)F
Isomeric Smiles
c1(c(C(=O)OCC)c[nH]c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.030763
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.291263
LogD (pH = 7.4)
2.2912533
Log P
2.2912633
Molar Refractivity
43.5644
Polarizability
15.700015
Polar Surface Area
42.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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