Molecule

ID:9875

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c1-6(14)13-7-4-2-3-5-8(7)15-9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKey
KZBHIVIJYKKLHL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1OC(F)(F)F
Isomeric Smiles
c1ccc(c(c1)NC(=O)C)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
12.410922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6420677
LogD (pH = 7.4)
2.6420639
Log P
2.6420677
Molar Refractivity
43.9913
Polarizability
17.22085
Polar Surface Area
38.33
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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