Molecule

ID:32258

General Information
Structure
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c14-9-12(17)15-11-6-2-1-5-10(11)13(18)16-7-3-4-8-16/h1-2,5-6H,3-4,7-9H2,(H,15,17)
InChIKey
DKBOUIDSQYZNEI-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1C(=O)N1CCCC1
Isomeric Smiles
C(=O)(c1c(NC(=O)CBr)cccc1)N1CCCC1
Calculated Properties
JChem
Acid pKa
12.27056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2875848
LogD (pH = 7.4)
2.2875795
Log P
2.2875853
Molar Refractivity
75.0705
Polarizability
27.451092
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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