Molecule

ID:91048

General Information
Structure
Molecular Formula
C₂₁H₄₁BrO₂
Molecular Mass
405.45304
Exact Mass
404.22899255
Charge
0
InChI
InChI=1S/C21H41BrO2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h1-20H2,(H,23,24)
InChIKey
CORVQSQOTLKNEI-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCCCCCCCCCCCCCCCCC(=O)O
Isomeric Smiles
BrCCCCCCCCCCCCCCCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.927029
LogD (pH = 7.4)
6.167894
Log P
8.582834
Molar Refractivity
108.0518
Polarizability
42.497524
Polar Surface Area
37.3
Rotatable Bonds
20
Lipinski's Rule of Five
false
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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