Molecule

ID:21025

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆ClNO
Molecular Mass
177.67174
Exact Mass
177.09204182
Charge
0
InChI
InChI=1S/C8H15NO.ClH/c1-7(2)6-10-8-3-4-9-5-8;/h8-9H,1,3-6H2,2H3;1H
InChIKey
XIUCKVDZSDZVBT-UHFFFAOYSA-N
Canonic Smiles
CC(=C)COC1CNCC1.Cl
Isomeric Smiles
N1CCC(OCC(=C)C)C1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.551199
LogD (pH = 7.4)
-2.169866
Log P
0.68295896
Molar Refractivity
41.7482
Polarizability
16.717077
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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