Molecule

ID:113504

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO₂
Molecular Mass
245.11302
Exact Mass
244.00989166
Charge
0
InChI
InChI=1S/C10H13BrO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3
InChIKey
XJXZFLDQSFSDQK-UHFFFAOYSA-N
Canonic Smiles
BrCC12CCC(C2(C)C)C(=O)C1=O
Isomeric Smiles
C12(C(=O)C(=O)C(C1(C)C)CC2)CBr
Calculated Properties
JChem
Acid pKa
17.702198
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9129198
LogD (pH = 7.4)
2.9129198
Log P
2.9129198
Molar Refractivity
53.0721
Polarizability
20.648626
Polar Surface Area
34.14
Rotatable Bonds
1
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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