Molecule

ID:91044

General Information
Structure
Molecular Formula
C₁₆H₃₁BrO₂
Molecular Mass
335.32014
Exact Mass
334.15074223
Charge
0
InChI
InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
InChIKey
PFNCOYVEMJYEED-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCCCCCCCCCCCC(=O)O
Isomeric Smiles
BrCCCCCCCCCCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.704186
LogD (pH = 7.4)
3.9450507
Log P
6.359991
Molar Refractivity
85.0468
Polarizability
33.33674
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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