Molecule

ID:95225

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c1-5-6(8(14)15-2)3-4-7(13-5)9(10,11)12/h3-4H,1-2H3
InChIKey
NEBSPXCPFDLIHP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1C)C(=O)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1541142
LogD (pH = 7.4)
2.1541193
Log P
2.1541193
Molar Refractivity
46.1196
Polarizability
16.977625
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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