Molecule

ID:46433

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c14-12-6-1-2-7-13(12)16-10-8-11-5-3-4-9-15-11;/h1-2,6-7,11,15H,3-5,8-10H2;1H
InChIKey
YEPLXYZPJFREOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1OCCC1CCCCN1.Cl
Isomeric Smiles
N1C(CCOc2c(Br)cccc2)CCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.03551801
LogD (pH = 7.4)
0.5573847
Log P
3.1900167
Molar Refractivity
69.546
Polarizability
27.410824
Polar Surface Area
21.26
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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