Molecule

ID:21808

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂O₄
Molecular Mass
339.96542
Exact Mass
337.87893274
Charge
0
InChI
InChI=1S/C9H8Br2O4/c1-14-7-2-5(10)6(11)3-8(7)15-4-9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
RUHTXCNDIRSPCB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c(cc1OCC(=O)O)Br
Isomeric Smiles
c1c(c(cc(c1Br)Br)OC)OCC(=O)O
Calculated Properties
JChem
Acid pKa
1.9789253
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5509602
LogD (pH = 7.4)
-0.85053873
Log P
2.6733918
Molar Refractivity
60.3146
Polarizability
23.88461
Polar Surface Area
55.76
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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