Molecule

ID:118869

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrF₂O₃
Molecular Mass
323.1306264
Exact Mass
322.00161272
Charge
0
InChI
InChI=1S/C12H13BrF2O3/c1-2-17-11(16)6-3-8-7-9(13)4-5-10(8)18-12(14)15/h4-5,7,12H,2-3,6H2,1H3
InChIKey
RVRFEZCHTGNTFJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1cc(Br)ccc1OC(F)F
Isomeric Smiles
c1(c(cc(cc1)Br)CCC(=O)OCC)OC(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0961046
LogD (pH = 7.4)
4.0961046
Log P
4.0961046
Molar Refractivity
65.5792
Polarizability
25.385132
Polar Surface Area
35.53
Rotatable Bonds
7
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
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References
Bioactivity
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