Molecule

ID:28966

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN
Molecular Mass
259.77382
Exact Mass
259.11277726
Charge
0
InChI
InChI=1S/C16H18ClN/c1-12-6-3-4-7-14(12)10-11-18-16-9-5-8-15(17)13(16)2/h3-9,18H,10-11H2,1-2H3
InChIKey
ITHKDGAIETYFHG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1CCNc1cccc(c1C)Cl
Isomeric Smiles
c1(c(NCCc2c(C)cccc2)cccc1Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.0584693
LogD (pH = 7.4)
5.0896335
Log P
5.090046
Molar Refractivity
80.5066
Polarizability
30.077915
Polar Surface Area
12.03
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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