Molecule

ID:72189

General Information
Structure
MolImage
Molecular Formula
C₄H₃F₃N₂O₂
Molecular Mass
168.0740296
Exact Mass
168.01466201
Charge
0
InChI
InChI=1S/C4H3F3N2O2/c5-4(6,7)3-8-2(1-10)9-11-3/h10H,1H2
InChIKey
WFPHXHFHXMQXDJ-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(n1)C(F)(F)F
Isomeric Smiles
c1(nc(no1)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.162495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.77589977
LogD (pH = 7.4)
0.775899
Log P
0.77589977
Molar Refractivity
28.4516
Polarizability
9.842846
Polar Surface Area
59.15
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
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Molecule Details
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References
Bioactivity
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