Molecule

ID:31470

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₂
Molecular Mass
271.1503
Exact Mass
270.02554172
Charge
0
InChI
InChI=1S/C12H15BrO2/c1-7-6-11(15-4)8(2)5-10(7)12(14)9(3)13/h5-6,9H,1-4H3
InChIKey
OFWUBMOUIVHXFE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C)C(=O)C(Br)C
Isomeric Smiles
c1(C(=O)C(Br)C)cc(c(cc1C)OC)C
Calculated Properties
JChem
Acid pKa
16.235395
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6916683
LogD (pH = 7.4)
3.6916683
Log P
3.6916683
Molar Refractivity
65.237
Polarizability
24.641476
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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