Molecule

ID:9165

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃NO
Molecular Mass
191.1504296
Exact Mass
191.05579854
Charge
0
InChI
InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
InChIKey
TUPUHSXMDIWJQT-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)OC(F)(F)F
Isomeric Smiles
c1cc(cc(c1)CN)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44452626
LogD (pH = 7.4)
0.58789283
Log P
2.5301259
Molar Refractivity
37.6017
Polarizability
15.573867
Polar Surface Area
35.25
Rotatable Bonds
3
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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