Molecule

ID:67291

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrO₃
Molecular Mass
209.03786
Exact Mass
207.97350615
Charge
0
InChI
InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey
MGDWUTQKXCZNAJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)CBr
Isomeric Smiles
C(=O)(CC(=O)CBr)OCC
Calculated Properties
JChem
Acid pKa
8.644549
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2237384
LogD (pH = 7.4)
1.2000248
Log P
1.2240493
Molar Refractivity
39.7933
Polarizability
15.632339
Polar Surface Area
43.37
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
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Molecule Details
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References
Bioactivity
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