Molecule

ID:94600

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₃NO₂
Molecular Mass
183.1284296
Exact Mass
183.05071316
Charge
0
InChI
InChI=1S/C6H8F3NO2/c1-2-3-5(10,4(11)12)6(7,8)9/h2H,1,3,10H2,(H,11,12)
InChIKey
MRIDMQLMUYGBCW-UHFFFAOYSA-N
Canonic Smiles
C=CCC(C(F)(F)F)(C(=O)O)N
Isomeric Smiles
O=C(C(N)(CC=C)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
1.6202154
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.89911515
LogD (pH = 7.4)
-2.2333257
Log P
-0.29059243
Molar Refractivity
35.0812
Polarizability
13.227044
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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