Molecule

ID:21051

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H17NO.ClH/c1-2-5-11-6-3-4-7-13(11)15-12-8-9-14-10-12;/h2-4,6-7,12,14H,1,5,8-10H2;1H
InChIKey
ADGRHGDFGOZQSH-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccccc1OC1CNCC1.Cl
Isomeric Smiles
c1(OC2CCNC2)c(CC=C)cccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7322945
LogD (pH = 7.4)
-0.2413815
Log P
2.4979436
Molar Refractivity
62.0995
Polarizability
24.47919
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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