Molecule

ID:41138

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO₂
Molecular Mass
261.2402696
Exact Mass
261.09766335
Charge
0
InChI
InChI=1S/C12H14F3NO2/c1-3-16(4-2)8-5-6-9(10(17)7-8)11(18)12(13,14)15/h5-7,17H,3-4H2,1-2H3
InChIKey
OAVOCVYNBQRORC-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(c(c1)O)C(=O)C(F)(F)F)CC
Isomeric Smiles
c1c(cc(c(c1)C(=O)C(F)(F)F)O)N(CC)CC
Calculated Properties
JChem
Acid pKa
9.867822
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8304968
LogD (pH = 7.4)
3.8298407
Log P
3.8313165
Molar Refractivity
63.3777
Polarizability
22.53178
Polar Surface Area
40.54
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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