Molecule

ID:100460

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃NO
Molecular Mass
191.1504296
Exact Mass
191.05579854
Charge
0
InChI
InChI=1S/C8H8F3NO/c1-5-6(4-13)2-3-7(12-5)8(9,10)11/h2-3,13H,4H2,1H3
InChIKey
PXDNFCWBWHATSU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)CO)C
Calculated Properties
JChem
Acid pKa
14.677672
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3831974
LogD (pH = 7.4)
1.3832914
Log P
1.3832926
Molar Refractivity
40.9102
Polarizability
14.937258
Polar Surface Area
33.12
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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