Molecule

ID:84080

General Information
Structure
MolImage
Molecular Formula
C₉H₆Br₂O₄
Molecular Mass
337.94954
Exact Mass
335.86328267
Charge
0
InChI
InChI=1S/C9H6Br2O4/c10-6-1-5(3-12)2-7(11)9(6)15-4-8(13)14/h1-3H,4H2,(H,13,14)
InChIKey
ZPBGQXJHDUHMHO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)c(c(c1)Br)OCC(=O)O
Isomeric Smiles
O(c1c(cc(cc1Br)C=O)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.7582955
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.77823186
LogD (pH = 7.4)
-0.9825622
Log P
2.5435655
Molar Refractivity
60.4354
Polarizability
23.311985
Polar Surface Area
63.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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