Molecule

ID:20968

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c1-9-7-12(8-10(2)13(9)14)16-11-3-5-15-6-4-11/h7-8,11,15H,3-6H2,1-2H3
InChIKey
DLUQDHMNDYCHFE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CCNCC2)cc(c1Cl)C
Isomeric Smiles
c1(c(cc(cc1C)OC1CCNCC1)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.11717851
LogD (pH = 7.4)
0.72714007
Log P
3.0902202
Molar Refractivity
67.5648
Polarizability
26.392067
Polar Surface Area
21.26
Rotatable Bonds
2
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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