Molecule

ID:134451

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO₄
Molecular Mass
287.10664
Exact Mass
285.98407083
Charge
0
InChI
InChI=1S/C11H11BrO4/c1-7(12)11(15)8-2-4-9(5-3-8)16-6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey
SQLRCYTWVMDUBW-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccc(cc1)OCC(=O)O)Br
Isomeric Smiles
CC(C(=O)c1ccc(cc1)OCC(=O)O)Br
Calculated Properties
JChem
Acid pKa
2.6691458
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6094456
LogD (pH = 7.4)
-1.3601768
Log P
2.1428087
Molar Refractivity
61.2392
Polarizability
23.669315
Polar Surface Area
63.6
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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