Molecule

ID:85703

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅BrO₂
Molecular Mass
223.1075
Exact Mass
222.02554172
Charge
0
InChI
InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
InChIKey
DXBULVYHTICWKT-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCC(=O)OCC
Isomeric Smiles
O=C(OCC)CCCCCBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4170067
LogD (pH = 7.4)
2.4170067
Log P
2.4170067
Molar Refractivity
48.5545
Polarizability
19.01614
Polar Surface Area
26.3
Rotatable Bonds
7
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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