Molecule

ID:20833

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-2-5-11(6-3-1)10-14-12-7-4-8-13-9-12;/h1-3,5-6,12-13H,4,7-10H2;1H
InChIKey
QFNCCBWLSWYFKN-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)OCc1ccccc1.Cl
Isomeric Smiles
N1CC(OCc2ccccc2)CCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2401818
LogD (pH = 7.4)
-0.25138912
Log P
1.9501836
Molar Refractivity
57.5607
Polarizability
22.882162
Polar Surface Area
21.26
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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