Molecule

ID:82048

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO₃
Molecular Mass
261.11242
Exact Mass
260.00480628
Charge
0
InChI
InChI=1S/C10H13BrO3/c1-8(2)9(3)4-5-10(8,11)7(13)14-6(9)12/h4-5H2,1-3H3
InChIKey
RYWWJLPKKKYWSY-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C2(C(C1(C)CC2)(C)C)Br
Isomeric Smiles
O1C(=O)C2(C(C(C1=O)(CC2)Br)(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.738247
LogD (pH = 7.4)
2.738247
Log P
2.738247
Molar Refractivity
53.2386
Polarizability
21.433838
Polar Surface Area
43.37
Rotatable Bonds
0
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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