Molecule

ID:47129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Cl₃NO
Molecular Mass
296.62054
Exact Mass
295.02974718
Charge
0
InChI
InChI=1S/C12H15Cl2NO.ClH/c13-10-2-1-9(12(14)7-10)8-16-11-3-5-15-6-4-11;/h1-2,7,11,15H,3-6,8H2;1H
InChIKey
UJNFVKXHPQOUMR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)COC1CCNCC1.Cl
Isomeric Smiles
c1(c(COC2CCNCC2)ccc(c1)Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5190638
LogD (pH = 7.4)
0.16935927
Log P
2.70087
Molar Refractivity
67.3911
Polarizability
26.613932
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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