Molecule

ID:38106

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrN₂O₂
Molecular Mass
335.1958
Exact Mass
334.03168973
Charge
0
InChI
InChI=1S/C15H15BrN2O2/c1-2-20-14-9-7-13(8-10-14)18-15(19)17-12-5-3-11(16)4-6-12/h3-10H,2H2,1H3,(H2,17,18,19)
InChIKey
PBLLCWNZOYHYEZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)Br)NC(=O)Nc1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
11.65896
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.086544
LogD (pH = 7.4)
4.0865216
Log P
4.0865445
Molar Refractivity
84.8874
Polarizability
31.200827
Polar Surface Area
50.36
Rotatable Bonds
4
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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