Molecule

ID:116856

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O₂
Molecular Mass
283.12124
Exact Mass
282.0003896
Charge
0
InChI
InChI=1S/C11H11BrN2O2/c1-14-6-9(15)13-10(11(14)16)7-4-2-3-5-8(7)12/h2-5,10H,6H2,1H3,(H,13,15)
InChIKey
DIBFPJFBGJVZGG-UHFFFAOYSA-N
Canonic Smiles
O=C1CN(C)C(=O)C(N1)c1ccccc1Br
Isomeric Smiles
C1(C(=O)N(CC(=O)N1)C)c1c(Br)cccc1
Calculated Properties
JChem
Acid pKa
9.831041
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.71827364
LogD (pH = 7.4)
0.7168684
Log P
0.71829164
Molar Refractivity
62.4844
Polarizability
24.119383
Polar Surface Area
49.41
Rotatable Bonds
1
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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