Molecule

ID:28228

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c1-3-10-6-5-7-11(4-2)13(10)15-12(16)8-9-14/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKey
KGBSCAFXQQKLRJ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1c(CC)cccc1CC
Isomeric Smiles
c1(NC(=O)CCCl)c(cccc1CC)CC
Calculated Properties
JChem
Acid pKa
14.324007
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9012928
LogD (pH = 7.4)
3.9012928
Log P
3.9012928
Molar Refractivity
69.658
Polarizability
26.074718
Polar Surface Area
29.1
Rotatable Bonds
5
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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