Molecule

ID:76539

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅BrO₄
Molecular Mass
267.117
Exact Mass
266.01537096
Charge
0
InChI
InChI=1S/C9H15BrO4/c1-3-13-8(11)7(5-6-10)9(12)14-4-2/h7H,3-6H2,1-2H3
InChIKey
DORYQARRXSUUFM-UHFFFAOYSA-N
Canonic Smiles
BrCCC(C(=O)OCC)C(=O)OCC
Isomeric Smiles
O(C(=O)C(C(=O)OCC)CCBr)CC
Calculated Properties
JChem
Acid pKa
7.910319
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7635785
LogD (pH = 7.4)
1.649442
Log P
1.7652502
Molar Refractivity
55.1619
Polarizability
21.782478
Polar Surface Area
52.6
Rotatable Bonds
8
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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