Molecule

ID:41594

General Information
Structure
Molecular Formula
C₅H₅F₃N₂O
Molecular Mass
166.1012096
Exact Mass
166.03539745
Charge
0
InChI
InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,11H,1H3
InChIKey
UGVAQFVQIHNCJV-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(n(n1)C)O)(F)F
Isomeric Smiles
n1(c(cc(n1)C(F)(F)F)O)C
Calculated Properties
JChem
Acid pKa
6.481603
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4086001
LogD (pH = 7.4)
0.5669463
Log P
1.4505304
Molar Refractivity
41.7973
Polarizability
11.087751
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
References
Bioactivity
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