Molecule

ID:24307

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClNO₂
Molecular Mass
231.71912
Exact Mass
231.1026065
Charge
0
InChI
InChI=1S/C11H17NO2.ClH/c1-3-7-14-11-9(8-12)5-4-6-10(11)13-2;/h4-6H,3,7-8,12H2,1-2H3;1H
InChIKey
ZYCSMBKCTLEMGU-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(CN)cccc1OC.Cl
Isomeric Smiles
c1(c(CN)cccc1OC)OCCC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2153169
LogD (pH = 7.4)
0.16120985
Log P
1.663002
Molar Refractivity
56.7304
Polarizability
22.412504
Polar Surface Area
44.48
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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