Molecule

ID:16907

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-7-3-4-10(13-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
InChIKey
GXQIEOAVICIPCC-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(C)ccc1OC
Isomeric Smiles
c1(c(ccc(c1)C)OC)C(=O)CBr
Calculated Properties
JChem
Acid pKa
15.05469
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6094825
LogD (pH = 7.4)
2.6094825
Log P
2.6094825
Molar Refractivity
55.7019
Polarizability
21.077627
Polar Surface Area
26.3
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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