Molecule

ID:101680

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃NO₂
Molecular Mass
221.1764096
Exact Mass
221.06636323
Charge
0
InChI
InChI=1S/C9H10F3NO2/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4H,5,13H2,1H3
InChIKey
JGFONUZHXXBGTF-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(ccc1OC)OC(F)(F)F
Isomeric Smiles
C(Oc1cc(c(cc1)OC)CN)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4834421
LogD (pH = 7.4)
0.93715686
Log P
2.3724546
Molar Refractivity
44.0649
Polarizability
18.137894
Polar Surface Area
44.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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