Molecule

ID:32322

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-8(2)15-10-5-3-4-9(6-10)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKey
QGLKICKYBYECCW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)OC(C)C
Isomeric Smiles
C(=O)(Nc1cc(OC(C)C)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.293838
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.549507
LogD (pH = 7.4)
2.5495064
Log P
2.549507
Molar Refractivity
64.2883
Polarizability
24.138481
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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