Molecule

ID:29384

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN
Molecular Mass
169.65128
Exact Mass
169.06582707
Charge
0
InChI
InChI=1S/C9H12ClN/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,11H,2,7H2,1H3
InChIKey
HKWGYBJTIFPBHL-UHFFFAOYSA-N
Canonic Smiles
CCCNc1ccccc1Cl
Isomeric Smiles
c1(c(Cl)cccc1)NCCC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9202003
LogD (pH = 7.4)
2.929282
Log P
2.929399
Molar Refractivity
50.3292
Polarizability
18.856327
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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