Molecule

ID:6560

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₂
Molecular Mass
191.1073696
Exact Mass
191.01941303
Charge
0
InChI
InChI=1S/C7H4F3NO2/c8-2-1-3(11)6(10)4(5(2)9)7(12)13/h1H,11H2,(H,12,13)
InChIKey
FXEMCOVVTSYFRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)c(N)cc(c1F)F
Isomeric Smiles
c1(cc(c(c(c1F)C(=O)O)F)N)F
Calculated Properties
JChem
Acid pKa
2.875106
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3504847
LogD (pH = 7.4)
-2.2582319
Log P
1.2300086
Molar Refractivity
38.6638
Polarizability
13.374535
Polar Surface Area
63.32
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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