Molecule

ID:35724

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀BrNO
Molecular Mass
274.1973
Exact Mass
273.07282627
Charge
0
InChI
InChI=1S/C12H20BrNO/c1-2-11(13)12(15)14-9-8-10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3,(H,14,15)
InChIKey
WDHAUNJRETWIML-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCCC1=CCCCC1)Br
Isomeric Smiles
C(=O)(NCCC1=CCCCC1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.610762
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.082832
LogD (pH = 7.4)
3.0828319
Log P
3.082832
Molar Refractivity
67.3902
Polarizability
25.738674
Polar Surface Area
29.1
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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