Molecule

ID:7782

General Information
Structure
Molecular Formula
C₈H₁₂F₃NO
Molecular Mass
195.1821896
Exact Mass
195.08709867
Charge
0
InChI
InChI=1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey
QKPHMBNBSBNCJN-AATRIKPKSA-N
Canonic Smiles
CCN(/C=C/C(=O)C(F)(F)F)CC
Isomeric Smiles
O=C(/C=C/N(CC)CC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1232972
LogD (pH = 7.4)
2.2262259
Log P
2.2965524
Molar Refractivity
45.0544
Polarizability
15.859852
Polar Surface Area
20.31
Rotatable Bonds
5
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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