Molecule

ID:47641

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H17ClN2/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKey
UJKLTMJPUAIZPJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)N1CCCCCC1
Isomeric Smiles
c1(N2CCCCCC2)c(cc(cc1)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0593724
LogD (pH = 7.4)
3.1500552
Log P
3.151343
Molar Refractivity
66.7348
Polarizability
24.778162
Polar Surface Area
29.26
Rotatable Bonds
1
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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