Molecule

ID:84134

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Br₂NO
Molecular Mass
321.00844
Exact Mass
318.92073798
Charge
0
InChI
InChI=1S/C10H11Br2NO/c1-7-6-8(2-3-9(7)12)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKey
LNNYEGTVHBLUSC-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccc(c(c1)C)Br
Isomeric Smiles
N(c1ccc(c(c1)C)Br)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
14.119714
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.452982
LogD (pH = 7.4)
3.452982
Log P
3.452982
Molar Refractivity
66.0211
Polarizability
24.52941
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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