Molecule

ID:44643

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O₂
Molecular Mass
283.12124
Exact Mass
282.0003896
Charge
0
InChI
InChI=1S/C11H11BrN2O2/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h3-4,6H,2,5H2,1H3,(H,13,16)
InChIKey
WVADXUAFKCYTHB-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(=O)[nH]c2c(c1=O)cc(cc2)Br
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)CCC
Calculated Properties
JChem
Acid pKa
11.40737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.268706
LogD (pH = 7.4)
3.268666
Log P
3.2687066
Molar Refractivity
65.5682
Polarizability
23.912834
Polar Surface Area
49.41
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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