Molecule

ID:69816

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁BrO₂
Molecular Mass
195.05434
Exact Mass
193.99424159
Charge
0
InChI
InChI=1S/C6H11BrO2/c1-4(2)5(7)6(8)9-3/h4-5H,1-3H3
InChIKey
CKDTYRDFEIGXNO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(C(C)C)Br
Isomeric Smiles
C(=O)(C(C(C)C)Br)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.101647
LogD (pH = 7.4)
2.101647
Log P
2.101647
Molar Refractivity
38.639
Polarizability
15.425483
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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