Molecule

ID:84704

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉BrO₃
Molecular Mass
329.14486
Exact Mass
327.97350615
Charge
0
InChI
InChI=1S/C16H9BrO3/c17-13-4-2-11(3-5-13)16(19)15-8-12-7-10(9-18)1-6-14(12)20-15/h1-9H
InChIKey
CXNIVXNXALFJFS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)cc(o2)C(=O)c1ccc(cc1)Br
Isomeric Smiles
o1c(cc2c1ccc(c2)C=O)C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9929783
LogD (pH = 7.4)
3.9929783
Log P
3.9929783
Molar Refractivity
79.5589
Polarizability
30.965128
Polar Surface Area
47.28
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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