Molecule

ID:96605

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃O₂
Molecular Mass
274.6230496
Exact Mass
274.00084177
Charge
0
InChI
InChI=1S/C12H6ClF3O2/c13-10-5-7(12(14,15)16)1-3-9(10)11-4-2-8(6-17)18-11/h1-6H
InChIKey
SAEPEPVLSICNRE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1ccc(cc1Cl)C(F)(F)F
Isomeric Smiles
o1c(ccc1C=O)c1ccc(cc1Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7951145
LogD (pH = 7.4)
3.7951145
Log P
3.7951145
Molar Refractivity
60.8251
Polarizability
23.091223
Polar Surface Area
30.21
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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