Molecule

ID:81906

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇BrO₂
Molecular Mass
237.13408
Exact Mass
236.04119178
Charge
0
InChI
InChI=1S/C9H17BrO2/c1-8(2)6-11-9(3,4-5-10)12-7-8/h4-7H2,1-3H3
InChIKey
HSWLDQSQVWEZIG-UHFFFAOYSA-N
Canonic Smiles
BrCCC1(C)OCC(CO1)(C)C
Isomeric Smiles
O1C(OCC(C1)(C)C)(CCBr)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.631913
LogD (pH = 7.4)
2.631913
Log P
2.631913
Molar Refractivity
52.2497
Polarizability
20.725403
Polar Surface Area
18.46
Rotatable Bonds
2
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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