Molecule

ID:88098

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BBrO₂
Molecular Mass
282.96924
Exact Mass
282.04267215
Charge
0
InChI
InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,7-9H2,1-2H3
InChIKey
YMHOSDXBNPFLLT-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1)B1OCC(CO1)(C)C
Isomeric Smiles
B1(c2cc(ccc2)CBr)OCC(CO1)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.7525
LogD (pH = 7.4)
4.7525
Log P
4.7525
Molar Refractivity
64.0742
Polarizability
26.628267
Polar Surface Area
18.46
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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