Molecule

ID:44236

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂O₃
Molecular Mass
323.96602
Exact Mass
321.88401812
Charge
0
InChI
InChI=1S/C9H8Br2O3/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11/h3-4H,1-2H3
InChIKey
SVSGXLZYOXVPCG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1OC)Br
Isomeric Smiles
c1(c(c(cc(c1)Br)Br)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3565567
LogD (pH = 7.4)
3.3565567
Log P
3.3565567
Molar Refractivity
59.7921
Polarizability
23.288975
Polar Surface Area
35.53
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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