Molecule

ID:73388

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁BrO₃
Molecular Mass
211.05374
Exact Mass
209.98915621
Charge
0
InChI
InChI=1S/C6H11BrO3/c1-6(2,10-3)4(7)5(8)9/h4H,1-3H3,(H,8,9)
InChIKey
OJPAPXGHVASXJT-UHFFFAOYSA-N
Canonic Smiles
COC(C(C(=O)O)Br)(C)C
Isomeric Smiles
O=C(C(C(OC)(C)C)Br)O
Calculated Properties
JChem
Acid pKa
3.2089944
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.90721405
LogD (pH = 7.4)
-2.0822215
Log P
1.3616258
Molar Refractivity
40.2262
Polarizability
15.999722
Polar Surface Area
46.53
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
No Data Available
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Molecule Details
References
Bioactivity
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