Molecule

ID:32396

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c14-9-12(17)15-11-5-3-4-10(8-11)13(18)16-6-1-2-7-16/h3-5,8H,1-2,6-7,9H2,(H,15,17)
InChIKey
IJHDVTXXDJQIHY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)N1CCCC1
Isomeric Smiles
C(=O)(N1CCCC1)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.331493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6375847
LogD (pH = 7.4)
1.6375847
Log P
1.6375852
Molar Refractivity
75.0705
Polarizability
27.449526
Polar Surface Area
49.41
Rotatable Bonds
3
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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