Molecule

ID:59344

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Br₂O
Molecular Mass
336.06284
Exact Mass
333.95678913
Charge
0
InChI
InChI=1S/C12H16Br2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2
InChIKey
XDJXVMSXFQUDGZ-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)C12CC3CC(C2)CC(C1)C3)Br
Isomeric Smiles
C1C2CC3(CC1CC(C2)C3)C(=O)C(Br)Br
Calculated Properties
JChem
Acid pKa
15.756022
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6701374
LogD (pH = 7.4)
3.6701374
Log P
3.6701374
Molar Refractivity
67.5484
Polarizability
26.355478
Polar Surface Area
17.07
Rotatable Bonds
2
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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