Molecule

ID:73542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrO₂
Molecular Mass
273.16618
Exact Mass
272.04119178
Charge
0
InChI
InChI=1S/C12H17BrO2/c1-10-2-8-3-11(5-10,9(14)15)7-12(13,4-8)6-10/h8H,2-7H2,1H3,(H,14,15)
InChIKey
AQYMJKFAOHCXOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)(C)CC(C2)(C3)Br
Isomeric Smiles
OC(=O)C12CC3(CC(C1)CC(C2)(C3)C)Br
Calculated Properties
JChem
Acid pKa
3.8129117
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2149775
LogD (pH = 7.4)
-0.35170203
Log P
2.9047034
Molar Refractivity
60.58
Polarizability
23.93939
Polar Surface Area
37.3
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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