Molecule

ID:98576

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₂
Molecular Mass
255.1926296
Exact Mass
255.05071316
Charge
0
InChI
InChI=1S/C12H8F3NO2/c1-7(17)11-6-10(16-18-11)8-3-2-4-9(5-8)12(13,14)15/h2-6H,1H3
InChIKey
AHDZGWUYNWWHGQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1onc(c1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(c2cccc(c2)C(F)(F)F)cc(o1)C(=O)C
Calculated Properties
JChem
Acid pKa
13.5059
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.726364
LogD (pH = 7.4)
2.7263637
Log P
2.7263641
Molar Refractivity
58.5182
Polarizability
22.118614
Polar Surface Area
43.1
Rotatable Bonds
3
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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