Molecule

ID:8678

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₃NO₂
Molecular Mass
183.1284296
Exact Mass
183.05071316
Charge
0
InChI
InChI=1S/C6H8F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h3H,2,10H2,1H3/b4-3-
InChIKey
NXVKRKUGIINGHD-ARJAWSKDSA-N
Canonic Smiles
CCOC(=O)/C=C(/C(F)(F)F)\N
Isomeric Smiles
C(=O)(/C=C(/C(F)(F)F)\N)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.71201694
LogD (pH = 7.4)
0.71201694
Log P
0.71201694
Molar Refractivity
36.9649
Polarizability
13.115489
Polar Surface Area
52.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
19.75678
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
References
Bioactivity
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