Molecule
ID:84952
General Information
Molecular Formula
C₁₁H₁₂Br₂O
Molecular Mass
320.02038
Exact Mass
317.925489
Charge
0
InChI
InChI=1S/C11H12Br2O/c12-11(13)8-4-1-3-5-2-10(14,7(3)8)9(11)6(4)5/h3-9,14H,1-2H2
InChIKey
OOJNESNZJVMXNF-UHFFFAOYSA-N
Canonic Smiles
BrC1(Br)C2C3C4C1C1(C2C(C3)C4C1)O
Isomeric Smiles
BrC1(C2C3(C4C1C1C2C(C4C1)C3)O)Br
Calculated Properties
JChem
Acid pKa
14.2374935
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.276029
LogD (pH = 7.4)
1.276029
Log P
1.276029
Molar Refractivity
60.0289
Polarizability
23.727074
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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