Molecule

ID:20026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
InChIKey
PWSUMGAPZBHDQA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)OCC1CCCCC1
Isomeric Smiles
c1(cc(N)ccc1OCC1CCCCC1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6724138
LogD (pH = 7.4)
3.7045507
Log P
3.7049766
Molar Refractivity
67.7714
Polarizability
26.188448
Polar Surface Area
35.25
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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