Molecule

ID:97181

General Information
Structure
Molecular Formula
C₈H₄ClF₃O₂
Molecular Mass
224.5643696
Exact Mass
223.98519171
Charge
0
InChI
InChI=1S/C8H4ClF3O2/c9-8(11,12)14-6-3-1-2-5(4-6)7(10)13/h1-4H
InChIKey
VSRASVHPMHKNED-UHFFFAOYSA-N
Canonic Smiles
FC(=O)c1cccc(c1)OC(Cl)(F)F
Isomeric Smiles
O(c1cccc(c1)C(=O)F)C(F)(F)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.59527
LogD (pH = 7.4)
3.59527
Log P
3.59527
Molar Refractivity
35.608
Polarizability
16.244118
Polar Surface Area
26.3
Rotatable Bonds
3
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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