Molecule

ID:45944

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c1-3-9(2)12-6-10(14)4-5-13(12)16-11-7-15-8-11/h4-6,9,11,15H,3,7-8H2,1-2H3
InChIKey
WJJBOCWUEIEOAL-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(Cl)ccc1OC1CNC1)C
Isomeric Smiles
c1(c(cc(cc1)Cl)C(CC)C)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7807697
LogD (pH = 7.4)
2.4298844
Log P
3.6330357
Molar Refractivity
66.5434
Polarizability
26.46904
Polar Surface Area
21.26
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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