Molecule

ID:52904

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO₂
Molecular Mass
231.08644
Exact Mass
229.99424159
Charge
0
InChI
InChI=1S/C9H11BrO2/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6H,3H2,1-2H3
InChIKey
WWHVUIQBSPEWNK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(Br)ccc1OC
Isomeric Smiles
c1(c(ccc(c1)Br)OC)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.783464
LogD (pH = 7.4)
2.783464
Log P
2.783464
Molar Refractivity
51.3558
Polarizability
20.026577
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
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Molecule Details
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References
Bioactivity
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