Molecule

ID:29062

General Information
Structure
Molecular Formula
C₁₃H₁₈ClN
Molecular Mass
223.74172
Exact Mass
223.11277726
Charge
0
InChI
InChI=1S/C13H18ClN/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h4-6,9,12,15H,1-3,7-8,10H2
InChIKey
LMTAAEZJLLIHMH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CNC1CCCCC1
Isomeric Smiles
c1(CNC2CCCCC2)c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.79365903
LogD (pH = 7.4)
2.0254095
Log P
3.9349098
Molar Refractivity
65.125
Polarizability
25.888199
Polar Surface Area
12.03
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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