Molecule

ID:42837

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrO₄
Molecular Mass
297.10146
Exact Mass
295.96842077
Charge
0
InChI
InChI=1S/C12H9BrO4/c1-15-12(14)10-6-7-11(17-10)16-9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKey
MOZCNDHHYDXMSE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(o1)Oc1ccc(cc1)Br
Isomeric Smiles
c1(oc(cc1)Oc1ccc(Br)cc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3953001
LogD (pH = 7.4)
3.3953001
Log P
3.3953001
Molar Refractivity
63.5911
Polarizability
24.88735
Polar Surface Area
48.67
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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