Molecule

ID:35566

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-3-9(13)12(15)14-10-7-5-6-8-11(10)16-4-2/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKey
DFVIVQMFALBIRN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NC(=O)C(CC)Br
Isomeric Smiles
C(=O)(Nc1c(OCC)cccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
12.0293455
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2242184
LogD (pH = 7.4)
3.2242088
Log P
3.2242186
Molar Refractivity
68.8874
Polarizability
25.959291
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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