Molecule

ID:19652

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H18ClNO/c1-3-4-9(2)8-15-12-6-5-10(13)7-11(12)14/h5-7,9H,3-4,8,14H2,1-2H3
InChIKey
YCLHLHHLOOXUEU-UHFFFAOYSA-N
Canonic Smiles
CCCC(COc1ccc(cc1N)Cl)C
Isomeric Smiles
c1(cc(ccc1OCC(CCC)C)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7185926
LogD (pH = 7.4)
3.7240636
Log P
3.7241337
Molar Refractivity
64.9726
Polarizability
25.050262
Polar Surface Area
35.25
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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