Molecule

ID:56201

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Br₂NO
Molecular Mass
321.00844
Exact Mass
318.92073798
Charge
0
InChI
InChI=1S/C10H11Br2NO/c1-6-7(2)9(4-3-8(6)12)13-10(14)5-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKey
NWUCMRKGFNXJQK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(c(c1C)C)Br
Isomeric Smiles
C(C(=O)Nc1ccc(c(c1C)C)Br)Br
Calculated Properties
JChem
Acid pKa
13.775599
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7293906
LogD (pH = 7.4)
3.7293904
Log P
3.7293906
Molar Refractivity
66.3629
Polarizability
24.466633
Polar Surface Area
29.1
Rotatable Bonds
2
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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