Molecule

ID:32303

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₂
Molecular Mass
284.14906
Exact Mass
283.02079069
Charge
0
InChI
InChI=1S/C12H14BrNO2/c1-9(2)8-16-11-6-4-3-5-10(11)14-12(15)7-13/h3-6H,1,7-8H2,2H3,(H,14,15)
InChIKey
BVCBTUIOENMYKH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1OCC(=C)C
Isomeric Smiles
N(c1c(OCC(=C)C)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.121228
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.750735
LogD (pH = 7.4)
2.7507272
Log P
2.750735
Molar Refractivity
68.5656
Polarizability
25.705845
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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