Molecule

ID:45259

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClNO
Molecular Mass
215.71972
Exact Mass
215.10769188
Charge
0
InChI
InChI=1S/C11H17NO.ClH/c1-3-9(2)13-11-7-5-4-6-10(11)8-12;/h4-7,9H,3,8,12H2,1-2H3;1H
InChIKey
BDVZYMDAJDRQST-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccccc1CN)C.Cl
Isomeric Smiles
c1(c(CN)cccc1)OC(CC)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.65771896
LogD (pH = 7.4)
0.68067193
Log P
2.2372484
Molar Refractivity
54.686
Polarizability
21.759077
Polar Surface Area
35.25
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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