Molecule

ID:42617

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO₂
Molecular Mass
269.2192096
Exact Mass
269.06636323
Charge
0
InChI
InChI=1S/C13H10F3NO2/c1-2-19-12(18)10(8-17)6-9-4-3-5-11(7-9)13(14,15)16/h3-7H,2H2,1H3/b10-6+
InChIKey
VDMBMCYYOMBQEP-UXBLZVDNSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1cccc(c1)C(F)(F)F)/C#N
Isomeric Smiles
C(=C(\C(=O)OCC)/C#N)/c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5618286
LogD (pH = 7.4)
3.5618286
Log P
3.5618286
Molar Refractivity
63.6049
Polarizability
22.98994
Polar Surface Area
50.09
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
No Data Available
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Molecule Details
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References
Bioactivity
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