Molecule

ID:20183

General Information
Structure
Molecular Formula
C₁₂H₁₀F₃NO₂
Molecular Mass
257.2085096
Exact Mass
257.06636323
Charge
0
InChI
InChI=1S/C12H10F3NO2/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9/h1-6H,7,16H2
InChIKey
QOEYYHHPNDDOOB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)OCc1ccco1
Isomeric Smiles
c1(C(F)(F)F)c(OCc2occc2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6376262
LogD (pH = 7.4)
2.649069
Log P
2.649217
Molar Refractivity
60.1988
Polarizability
21.645311
Polar Surface Area
48.39
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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