Molecule

ID:46322

General Information
Structure
Molecular Formula
C₁₃H₂₀ClNO₂
Molecular Mass
257.7564
Exact Mass
257.11825657
Charge
0
InChI
InChI=1S/C13H19NO2.ClH/c1-2-4-13(5-3-1)16-9-8-15-11-12-6-7-14-10-12;/h1-5,12,14H,6-11H2;1H
InChIKey
WVGSCNKBZIFJRA-UHFFFAOYSA-N
Canonic Smiles
C(COc1ccccc1)OCC1CCNC1.Cl
Isomeric Smiles
N1CC(COCCOc2ccccc2)CC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7705319
LogD (pH = 7.4)
-1.6639222
Log P
1.469946
Molar Refractivity
63.8393
Polarizability
25.387354
Polar Surface Area
30.49
Rotatable Bonds
6
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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