Molecule

ID:95772

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClF₃N₂O₂
Molecular Mass
278.6150496
Exact Mass
278.00698978
Charge
0
InChI
InChI=1S/C10H6ClF3N2O2/c1-2-18-9(17)6-3-5(4-15)8(11)16-7(6)10(12,13)14/h3H,2H2,1H3
InChIKey
PMDLSQHFIADYJD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)Cl
Isomeric Smiles
n1c(c(cc(c1Cl)C#N)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0598752
LogD (pH = 7.4)
3.0598752
Log P
3.0598752
Molar Refractivity
57.8644
Polarizability
20.999
Polar Surface Area
62.98
Rotatable Bonds
4
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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