Molecule

ID:46853

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO₂
Molecular Mass
336.65246
Exact Mass
335.02876853
Charge
0
InChI
InChI=1S/C13H18BrNO2.ClH/c1-16-11-4-5-13(12(14)7-11)17-9-10-3-2-6-15-8-10;/h4-5,7,10,15H,2-3,6,8-9H2,1H3;1H
InChIKey
RYYALFWVKUQULF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Br)OCC1CCCNC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCCC1)OC)Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6493156
LogD (pH = 7.4)
0.008271805
Log P
2.5725715
Molar Refractivity
71.4828
Polarizability
28.133589
Polar Surface Area
30.49
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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