Molecule

ID:110511

General Information
Structure
Molecular Formula
C₆H₁₁BrO₂
Molecular Mass
195.05434
Exact Mass
193.99424159
Charge
0
InChI
InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey
HZTPKMIMXLTOSK-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)O)Br
Isomeric Smiles
CCCCC(Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4339159
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.42480963
LogD (pH = 7.4)
-0.9141727
Log P
2.4799173
Molar Refractivity
38.6003
Polarizability
15.203979
Polar Surface Area
37.3
Rotatable Bonds
4
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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