Molecule

ID:56306

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃O₂
Molecular Mass
238.5909496
Exact Mass
238.00084177
Charge
0
InChI
InChI=1S/C9H6ClF3O2/c10-8(14)5-15-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2
InChIKey
UWWXHNTUPXGBQX-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)COc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(OCC(=O)Cl)ccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.704736
LogD (pH = 7.4)
2.704736
Log P
2.704736
Molar Refractivity
48.438
Polarizability
18.03321
Polar Surface Area
26.3
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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