Molecule

ID:9253

General Information
Structure
Molecular Formula
C₇H₄F₃NO₂
Molecular Mass
191.1073696
Exact Mass
191.01941303
Charge
0
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
InChIKey
JNYLMODTPLSLIF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1c(ncc(c1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7178903
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1048272
LogD (pH = 7.4)
-1.6213892
Log P
1.6768551
Molar Refractivity
36.759
Polarizability
13.291961
Polar Surface Area
50.19
Rotatable Bonds
2
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
References
Bioactivity
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