Molecule

ID:113433

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO₃
Molecular Mass
261.11242
Exact Mass
260.00480628
Charge
0
InChI
InChI=1S/C10H13BrO3/c1-9-4-3-6(10(9,2)5-11)7(12)14-8(9)13/h6H,3-5H2,1-2H3
InChIKey
XXLWKJYZTYWDNT-UHFFFAOYSA-N
Canonic Smiles
BrCC1(C)C2CCC1(C)C(=O)OC2=O
Isomeric Smiles
C12(C(=O)OC(=O)C(C1(CBr)C)CC2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2049007
LogD (pH = 7.4)
2.2049007
Log P
2.2049007
Molar Refractivity
53.6133
Polarizability
21.425442
Polar Surface Area
43.37
Rotatable Bonds
1
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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