Molecule

ID:40907

General Information
Structure
Molecular Formula
C₁₁H₉BrO₃
Molecular Mass
269.09136
Exact Mass
267.97350615
Charge
0
InChI
InChI=1S/C11H9BrO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
InChIKey
XLJWAHXKBCDQNP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c(o1)ccc(c2)Br
Isomeric Smiles
c1(oc2c(c1)cc(cc2)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.181408
LogD (pH = 7.4)
3.181408
Log P
3.181408
Molar Refractivity
59.1733
Polarizability
23.771505
Polar Surface Area
39.44
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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