Molecule

ID:82135

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN
Molecular Mass
169.65128
Exact Mass
169.06582707
Charge
0
InChI
InChI=1S/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKey
XTXGPBAONFJRNO-UHFFFAOYSA-N
Canonic Smiles
ClCCNCc1ccccc1
Isomeric Smiles
N(Cc1ccccc1)CCCl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.68669546
LogD (pH = 7.4)
0.9436474
Log P
2.1960845
Molar Refractivity
48.6493
Polarizability
19.193527
Polar Surface Area
12.03
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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