Molecule

ID:28993

General Information
Structure
Molecular Formula
C₁₆H₁₈ClN
Molecular Mass
259.77382
Exact Mass
259.11277726
Charge
0
InChI
InChI=1S/C16H18ClN/c17-16-11-5-4-9-15(16)10-6-12-18-13-14-7-2-1-3-8-14/h1-5,7-9,11,18H,6,10,12-13H2
InChIKey
NDHJYSJUXOUGBD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CCCNCc1ccccc1
Isomeric Smiles
c1(c(CCCNCc2ccccc2)cccc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3799545
LogD (pH = 7.4)
2.1573036
Log P
4.5933423
Molar Refractivity
78.0794
Polarizability
30.632662
Polar Surface Area
12.03
Rotatable Bonds
6
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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