Molecule

ID:83310

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Br₂O₂
Molecular Mass
336.01978
Exact Mass
333.92040362
Charge
0
InChI
InChI=1S/C11H12Br2O2/c1-8-2-4-9(5-3-8)11(15,7-13)10(14)6-12/h2-5,15H,6-7H2,1H3
InChIKey
XIYIOFGVQCXODA-UHFFFAOYSA-N
Canonic Smiles
BrCC(c1ccc(cc1)C)(C(=O)CBr)O
Isomeric Smiles
O=C(C(c1ccc(cc1)C)(O)CBr)CBr
Calculated Properties
JChem
Acid pKa
11.712362
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3876643
LogD (pH = 7.4)
3.3876436
Log P
3.3876646
Molar Refractivity
67.3243
Polarizability
25.790947
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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