Molecule

ID:60123

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrO
Molecular Mass
257.16678
Exact Mass
256.04627716
Charge
0
InChI
InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKey
KWCDIRFSULAMOC-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C1C2CC3(CC1CC(C2)C3)C(=O)CBr
Calculated Properties
JChem
Acid pKa
17.315702
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.432241
LogD (pH = 7.4)
3.432241
Log P
3.432241
Molar Refractivity
59.6761
Polarizability
23.413294
Polar Surface Area
17.07
Rotatable Bonds
2
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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