Molecule

ID:28575

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN
Molecular Mass
169.65128
Exact Mass
169.06582707
Charge
0
InChI
InChI=1S/C9H12ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5,7,11H2
InChIKey
IBVNNEPIXJSRAS-UHFFFAOYSA-N
Canonic Smiles
NCCCc1ccccc1Cl
Isomeric Smiles
c1(c(CCCN)cccc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.5836999
LogD (pH = 7.4)
-0.061225403
Log P
2.4362888
Molar Refractivity
48.6922
Polarizability
19.164833
Polar Surface Area
26.02
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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