Molecule

ID:27443

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₂
Molecular Mass
231.1712296
Exact Mass
231.05071316
Charge
0
InChI
InChI=1S/C10H8F3NO2/c1-6(15)7-3-2-4-8(5-7)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)
InChIKey
QJIHIZOVLAWHFM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)Nc1cccc(c1)C(=O)C
Isomeric Smiles
C(C(=O)Nc1cc(C(=O)C)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
10.645934
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9009295
LogD (pH = 7.4)
1.9006982
Log P
1.9009323
Molar Refractivity
52.334
Polarizability
18.416
Polar Surface Area
46.17
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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