Molecule

ID:78277

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BBrO₂
Molecular Mass
282.96924
Exact Mass
282.04267215
Charge
0
InChI
InChI=1S/C12H16BBrO2/c1-9-6-10(14)4-5-11(9)13-15-7-12(2,3)8-16-13/h4-6H,7-8H2,1-3H3
InChIKey
PMENLEGTOHLEPZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)B1OCC(CO1)(C)C
Isomeric Smiles
Brc1ccc(c(c1)C)B1OCC(CO1)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.3368
LogD (pH = 7.4)
5.3368
Log P
5.3368
Molar Refractivity
63.8878
Polarizability
26.65161
Polar Surface Area
18.46
Rotatable Bonds
1
Lipinski's Rule of Five
false
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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