Molecule

ID:94104

General Information
Structure
MolImage
Molecular Formula
C₇HClF₄O₂
Molecular Mass
228.5282528
Exact Mass
227.96011983
Charge
0
InChI
InChI=1S/C7HClF4O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey
FTLLRNYFQGXOTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)c(F)c(c(c1Cl)F)F
Isomeric Smiles
OC(=O)c1c(c(c(c(c1Cl)F)F)F)F
Calculated Properties
JChem
Acid pKa
1.8797202
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.46589732
LogD (pH = 7.4)
-0.7193745
Log P
2.8056812
Molar Refractivity
38.9846
Polarizability
14.234272
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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