Molecule

ID:91018

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3
InChIKey
RDEWTAHSEKSPPT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1CBr
Isomeric Smiles
O(C(=O)c1c(cccc1)CBr)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1062682
LogD (pH = 7.4)
3.1062682
Log P
3.1062682
Molar Refractivity
55.6823
Polarizability
21.150095
Polar Surface Area
26.3
Rotatable Bonds
4
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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