Molecule

ID:109414

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁BrO₄
Molecular Mass
309.19674
Exact Mass
308.06232115
Charge
0
InChI
InChI=1S/C12H21BrO4/c1-3-16-11(14)10(12(15)17-4-2)8-6-5-7-9-13/h10H,3-9H2,1-2H3
InChIKey
JZCAZGWJCVMTTQ-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCC(C(=O)OCC)C(=O)OCC
Isomeric Smiles
CCOC(=O)C(CCCCCBr)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.509805
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0982616
LogD (pH = 7.4)
3.0470338
Log P
3.098956
Molar Refractivity
68.9649
Polarizability
27.192066
Polar Surface Area
52.6
Rotatable Bonds
11
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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