Molecule

ID:12831

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉ClN₂
Molecular Mass
226.74566
Exact Mass
226.1236763
Charge
0
InChI
InChI=1S/C12H18N2.ClH/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11;/h4-5,8-9,12,14H,1-3,6-7,10H2;1H
InChIKey
BJVIPCDDJXBMIA-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)NCc1cccnc1.Cl
Isomeric Smiles
c1cncc(c1)CNC1CCCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0828607
LogD (pH = 7.4)
-0.12114855
Log P
2.1131928
Molar Refractivity
58.1633
Polarizability
23.142464
Polar Surface Area
24.92
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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