Molecule

ID:89312

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₃
Molecular Mass
257.08066
Exact Mass
255.97350615
Charge
0
InChI
InChI=1S/C10H9BrO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3H2,1H3
InChIKey
WBSQNDBQUDSQCV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2OCCOc2cc1Br
Isomeric Smiles
O1CCOc2c1cc(c(c2)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
15.734173
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8127785
LogD (pH = 7.4)
1.8127785
Log P
1.8127785
Molar Refractivity
55.041
Polarizability
21.29503
Polar Surface Area
35.53
Rotatable Bonds
1
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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