Molecule

ID:26103

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c1-3-14-9-5-7(6-12)4-8(11)10(9)13-2/h4-6H,3H2,1-2H3
InChIKey
REGQXFPWCZJUGY-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)cc(c1OC)Br
Isomeric Smiles
c1(c(cc(cc1OCC)C=O)Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4959662
LogD (pH = 7.4)
2.4959662
Log P
2.4959662
Molar Refractivity
57.9398
Polarizability
21.994087
Polar Surface Area
35.53
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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