Molecule

ID:15198

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO₂
Molecular Mass
261.2402696
Exact Mass
261.09766335
Charge
0
InChI
InChI=1S/C12H14F3NO2/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,16H2
InChIKey
UZYVSGKKNNISCT-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1OCC1CCCO1)C(F)(F)F
Isomeric Smiles
C1CC(OC1)COc1c(cc(cc1)C(F)(F)F)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2801557
LogD (pH = 7.4)
2.283049
Log P
2.283086
Molar Refractivity
61.45
Polarizability
22.507627
Polar Surface Area
44.48
Rotatable Bonds
4
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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