Molecule
ID:73369
General Information
Molecular Formula
C₉H₁₁BrO₂
Molecular Mass
231.08644
Exact Mass
229.99424159
Charge
0
InChI
InChI=1S/C9H11BrO2/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5H,1-3H3
InChIKey
YDRBZEYUYXQONG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c(cc1C)OC
Isomeric Smiles
Brc1cc(c(cc1OC)C)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9400773
LogD (pH = 7.4)
2.9400773
Log P
2.9400773
Molar Refractivity
51.6484
Polarizability
19.962196
Polar Surface Area
18.46
Rotatable Bonds
2
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
No Data Available
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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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