Molecule

ID:8119

General Information
Structure
MolImage
Molecular Formula
C₅H₈F₃NO₂
Molecular Mass
171.1177296
Exact Mass
171.05071316
Charge
0
InChI
InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)
InChIKey
BAOLXXJPOPIBKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(F)(F)F)C)N
Isomeric Smiles
O=C(O)C(N)C(C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
1.6178358
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9297678
LogD (pH = 7.4)
-1.934385
Log P
-1.929826
Molar Refractivity
30.2738
Polarizability
11.735695
Polar Surface Area
63.32
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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