Molecule

ID:20649

General Information
Structure
Molecular Formula
C₁₁H₂₂ClNO
Molecular Mass
219.75148
Exact Mass
219.13899201
Charge
0
InChI
InChI=1S/C11H21NO.ClH/c1-10(2)5-7-13-9-11-4-3-6-12-8-11;/h5,11-12H,3-4,6-9H2,1-2H3;1H
InChIKey
RQBSLFVSHFYSIR-UHFFFAOYSA-N
Canonic Smiles
CC(=CCOCC1CCCNC1)C.Cl
Isomeric Smiles
N1CC(COCC=C(C)C)CCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5975207
LogD (pH = 7.4)
-1.0825727
Log P
1.6317112
Molar Refractivity
57.0063
Polarizability
22.25255
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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