Molecule

ID:40085

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆F₃NO₂
Molecular Mass
227.2240496
Exact Mass
227.11331342
Charge
0
InChI
InChI=1S/C9H16F3NO2/c1-6-3-13(4-7(2)15-6)5-8(14)9(10,11)12/h6-8,14H,3-5H2,1-2H3
InChIKey
WVPXEOVLFHYBAJ-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)CN1CC(C)OC(C1)C
Isomeric Smiles
N1(CC(O)C(F)(F)F)CC(OC(C1)C)C
Calculated Properties
JChem
Acid pKa
11.052799
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1571419
LogD (pH = 7.4)
1.0855899
Log P
1.1295804
Molar Refractivity
49.3128
Polarizability
18.875875
Polar Surface Area
32.7
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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