Molecule

ID:46928

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-10-7-12(4-5-13(10)14)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3;1H
InChIKey
LILHOTKWKGGEIZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C)OCC1CCCNC1.Cl
Isomeric Smiles
c1(c(ccc(c1)OCC1CNCCC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.02177702
LogD (pH = 7.4)
0.67936426
Log P
3.2436643
Molar Refractivity
70.0608
Polarizability
27.33123
Polar Surface Area
21.26
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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