Molecule

ID:35690

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-3-15-10-6-4-9(5-7-10)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
TYDDFVJJCATOIN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)C(Br)C
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCC)C(Br)C
Calculated Properties
JChem
Acid pKa
14.029345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7016962
LogD (pH = 7.4)
2.7016962
Log P
2.7016962
Molar Refractivity
64.3634
Polarizability
24.13951
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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