Molecule

ID:89374

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₄
Molecular Mass
261.06936
Exact Mass
259.96842077
Charge
0
InChI
InChI=1S/C9H9BrO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)
InChIKey
WXCVKEBRBISILO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)c(cc1O)Br
Isomeric Smiles
OC(=O)Cc1c(cc(c(c1)OC)O)Br
Calculated Properties
JChem
Acid pKa
2.7967505
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.72527355
LogD (pH = 7.4)
-1.5815021
Log P
1.9185102
Molar Refractivity
53.4325
Polarizability
20.687992
Polar Surface Area
66.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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