Molecule
ID:123237
General Information
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-5-2-1-4(8(11)9(5)12)6(13)3-7(14)15/h1-2,6H,3,13H2,(H,14,15)
InChIKey
VFDYOXDGOOASSJ-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccc(c(c1F)F)F)CC(=O)O
Isomeric Smiles
c1(c(c(c(cc1)F)F)F)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
2.60732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9612026
LogD (pH = 7.4)
-0.96706456
Log P
-0.9610628
Molar Refractivity
45.6348
Polarizability
17.256765
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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