Molecule

ID:35176

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₂
Molecular Mass
191.1073696
Exact Mass
191.01941303
Charge
0
InChI
InChI=1S/C7H4F3NO2/c8-3-1-4(9)7(10)11-5(3)2-6(12)13/h1H,2H2,(H,12,13)
InChIKey
BKXRMAATAYYXEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc(F)c(cc1F)F
Isomeric Smiles
n1c(CC(=O)O)c(cc(c1F)F)F
Calculated Properties
JChem
Acid pKa
2.4844813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2987086
LogD (pH = 7.4)
-1.9107677
Log P
1.6012084
Molar Refractivity
36.5006
Polarizability
13.231822
Polar Surface Area
50.19
Rotatable Bonds
2
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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