Molecule

ID:42165

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃NO
Molecular Mass
229.1984096
Exact Mass
229.07144861
Charge
0
InChI
InChI=1S/C11H10F3NO/c1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15/h2-6,10,16H,1H3
InChIKey
ARPIRHUPDYIDHC-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)c1cn(c2c1cccc2)C
Isomeric Smiles
c1(cn(c2c1cccc2)C)C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.869238
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5431955
LogD (pH = 7.4)
2.5430503
Log P
2.5431974
Molar Refractivity
53.9774
Polarizability
20.784557
Polar Surface Area
25.16
Rotatable Bonds
2
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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