Molecule

ID:39603

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClF₃N₂O
Molecular Mass
214.5728496
Exact Mass
214.01207516
Charge
0
InChI
InChI=1S/C6H6ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h13H,2H2,1H3
InChIKey
FXYZKEABMLECRR-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Cl)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.001654
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.21651
LogD (pH = 7.4)
1.2165102
Log P
1.2165103
Molar Refractivity
52.1849
Polarizability
14.892973
Polar Surface Area
38.05
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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