Molecule

ID:75942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₂
Molecular Mass
271.1503
Exact Mass
270.02554172
Charge
0
InChI
InChI=1S/C12H15BrO2/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12H,5-9H2
InChIKey
NBJPUJKZSSFCBQ-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)OC1CCOCC1
Isomeric Smiles
BrCc1ccc(cc1)OC1CCOCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.549498
LogD (pH = 7.4)
2.549498
Log P
2.549498
Molar Refractivity
63.8471
Polarizability
24.696457
Polar Surface Area
18.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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