Molecule

ID:35564

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄BrNO₂
Molecular Mass
224.09556
Exact Mass
223.02079069
Charge
0
InChI
InChI=1S/C7H14BrNO2/c1-3-6(8)7(10)9-4-5-11-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKey
LWLRQNKGVQBZOI-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)C(CC)Br
Isomeric Smiles
C(=O)(NCCOC)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.174676
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9605379
LogD (pH = 7.4)
0.9605373
Log P
0.9605379
Molar Refractivity
47.1607
Polarizability
18.393684
Polar Surface Area
38.33
Rotatable Bonds
5
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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