Molecule

ID:46370

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Cl₃NO
Molecular Mass
296.62054
Exact Mass
295.02974718
Charge
0
InChI
InChI=1S/C12H15Cl2NO.ClH/c13-11-2-1-10(12(14)5-11)8-16-7-9-3-4-15-6-9;/h1-2,5,9,15H,3-4,6-8H2;1H
InChIKey
GMYWWYVRLBTXLS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)COCC1CNCC1.Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)COCC1CNCC1)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.48201895
LogD (pH = 7.4)
-0.37540698
Log P
2.7584589
Molar Refractivity
67.5093
Polarizability
26.613932
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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