Molecule

ID:32422

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-3-11(16)14-9-5-4-6-10(8(9)2)15-12(17)7-13/h4-6H,3,7H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
UPCIFJWSIDEZBD-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1cccc(c1C)NC(=O)CBr
Isomeric Smiles
c1(c(NC(=O)CC)cccc1NC(=O)CBr)C
Calculated Properties
JChem
Acid pKa
13.468474
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3854628
LogD (pH = 7.4)
2.3854625
Log P
2.3854628
Molar Refractivity
73.1888
Polarizability
26.45451
Polar Surface Area
58.2
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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