Molecule

ID:8061

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₄O₂
Molecular Mass
186.1042528
Exact Mass
186.03039231
Charge
0
InChI
InChI=1S/C6H6F4O2/c1-2-4(11)12-3-6(9,10)5(7)8/h2,5H,1,3H2
InChIKey
VHJHZYSXJKREEE-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(C(F)F)(F)F
Isomeric Smiles
O(C(=O)C=C)CC(F)(F)C(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.079153
LogD (pH = 7.4)
2.079153
Log P
2.079153
Molar Refractivity
31.2889
Polarizability
11.940698
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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