Molecule

ID:21039

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H17NO2.ClH/c1-2-14-11-5-3-4-6-12(11)15-10-7-8-13-9-10;/h3-6,10,13H,2,7-9H2,1H3;1H
InChIKey
ZKSUXLSUJAWPTL-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1OC1CNCC1.Cl
Isomeric Smiles
c1(OC2CCNC2)c(OCC)cccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6308986
LogD (pH = 7.4)
-1.1200653
Log P
1.5985097
Molar Refractivity
59.024
Polarizability
23.528418
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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