Molecule

ID:91042

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₃BrO₂
Molecular Mass
349.34672
Exact Mass
348.1663923
Charge
0
InChI
InChI=1S/C17H33BrO2/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h16H,2-15H2,1H3,(H,19,20)
InChIKey
AILKGAODMMCLAY-UHFFFAOYSA-N
Canonic Smiles
CC(CCCCCCCCCCCCCCC(=O)O)Br
Isomeric Smiles
O=C(O)CCCCCCCCCCCCCCC(Br)C
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.120761
LogD (pH = 7.4)
4.3616257
Log P
6.7765665
Molar Refractivity
89.4656
Polarizability
35.168
Polar Surface Area
37.3
Rotatable Bonds
15
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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