Molecule

ID:35565

General Information
Structure
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-3-8(12)11(14)13-9-6-4-5-7-10(9)15-2/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
CWSBSQMCZUTXON-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccccc1OC)Br
Isomeric Smiles
C(=O)(Nc1c(OC)cccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
12.035152
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8674104
LogD (pH = 7.4)
2.8674011
Log P
2.8674107
Molar Refractivity
64.1388
Polarizability
24.141687
Polar Surface Area
38.33
Rotatable Bonds
4
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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