Molecule

ID:32236

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey
MLEHUQGOPDXVLZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NC(=O)CBr
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)OCC
Calculated Properties
JChem
Acid pKa
12.969323
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2940803
LogD (pH = 7.4)
2.294079
Log P
2.2940803
Molar Refractivity
65.4316
Polarizability
24.292633
Polar Surface Area
55.4
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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