Molecule

ID:98240

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)5-13-7-4-2-1-3-6(7)12/h1-4H,5,12H2
InChIKey
JIKIVGTUYSNUPQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1OCC(F)(F)F
Isomeric Smiles
Nc1c(cccc1)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857279
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9313724
LogD (pH = 7.4)
1.9416127
Log P
1.9417448
Molar Refractivity
42.6717
Polarizability
15.239802
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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