Molecule

ID:9406

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO₂
Molecular Mass
259.2243896
Exact Mass
259.08201329
Charge
0
InChI
InChI=1S/C12H12F3NO2/c1-8(2)18-11-5-3-4-10(9(11)6-16)17-7-12(13,14)15/h3-5,8H,7H2,1-2H3
InChIKey
QDGFXYPAXBMFFT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1OC(C)C)OCC(F)(F)F
Isomeric Smiles
c1(cccc(c1C#N)OC(C)C)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857569
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2424786
LogD (pH = 7.4)
3.2424786
Log P
3.2424786
Molar Refractivity
59.3235
Polarizability
22.093206
Polar Surface Area
42.25
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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