Molecule

ID:45035

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrO₂
Molecular Mass
219.07574
Exact Mass
217.99424159
Charge
0
InChI
InChI=1S/C8H11BrO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3
InChIKey
OCXANUSFMRALNG-UHFFFAOYSA-N
Canonic Smiles
BrC1C(=O)CC(CC1=O)(C)C
Isomeric Smiles
C1(=O)C(C(=O)CC(C1)(C)C)Br
Calculated Properties
JChem
Acid pKa
5.743805
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0370975
LogD (pH = 7.4)
0.583414
Log P
2.2329059
Molar Refractivity
45.337
Polarizability
17.743969
Polar Surface Area
34.14
Rotatable Bonds
0
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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