Molecule
ID:56203
General Information
Molecular Formula
C₉H₈Br₂O₃
Molecular Mass
323.96602
Exact Mass
321.88401812
Charge
0
InChI
InChI=1S/C9H8Br2O3/c10-6-2-1-3(7(6)11)5-4(2)8(12)14-9(5)13/h2-7H,1H2
InChIKey
HHFFMUZIOYHTFC-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C2C1C1CC2C(C1Br)Br
Isomeric Smiles
C1(=O)C2C(C(=O)O1)C1CC2C(C1Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6872762
LogD (pH = 7.4)
1.6872762
Log P
1.6872762
Molar Refractivity
54.5204
Polarizability
22.0231
Polar Surface Area
43.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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