Molecule

ID:45254

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁BrO₂
Molecular Mass
195.05434
Exact Mass
193.99424159
Charge
0
InChI
InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
InChIKey
NVRVNSHHLPQGCU-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCC(=O)O
Isomeric Smiles
C(=O)(O)CCCCCBr
Calculated Properties
JChem
Acid pKa
3.9086127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3169098
LogD (pH = 7.4)
-1.2948157
Log P
1.9143046
Molar Refractivity
39.0368
Polarizability
15.197426
Polar Surface Area
37.3
Rotatable Bonds
5
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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