Molecule

ID:32418

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-9(2)16-11-5-3-10(4-6-11)8-14-12(15)7-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKey
AIONADUCJPOYDU-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NCc1ccc(cc1)OC(C)C
Isomeric Smiles
C(=O)(NCc1ccc(OC(C)C)cc1)CBr
Calculated Properties
JChem
Acid pKa
13.045462
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2564116
LogD (pH = 7.4)
2.2564108
Log P
2.2564116
Molar Refractivity
67.3425
Polarizability
25.964039
Polar Surface Area
38.33
Rotatable Bonds
5
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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