Molecule

ID:78538

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃BrO₂
Molecular Mass
209.08092
Exact Mass
208.00989166
Charge
0
InChI
InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey
KYLVAMSNNZMHSX-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCC(=O)OC
Isomeric Smiles
O=C(CCCCCBr)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0601988
LogD (pH = 7.4)
2.0601988
Log P
2.0601988
Molar Refractivity
43.8059
Polarizability
17.213797
Polar Surface Area
26.3
Rotatable Bonds
6
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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