Molecule

ID:56187

General Information
Structure
MolImage
Molecular Formula
C₈H₈Br₂O₃
Molecular Mass
311.95532
Exact Mass
309.88401812
Charge
0
InChI
InChI=1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2
InChIKey
MTFOVFKEUAKPNY-UHFFFAOYSA-N
Canonic Smiles
BrC1CC2C(=O)OC(=O)C2CC1Br
Isomeric Smiles
C1C(C(CC2C1C(=O)OC2=O)Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8656251
LogD (pH = 7.4)
1.8656251
Log P
1.8656251
Molar Refractivity
51.9804
Polarizability
20.92584
Polar Surface Area
43.37
Rotatable Bonds
0
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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