Molecule

ID:124386

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₄
Molecular Mass
289.20412
Exact Mass
288.09085196
Charge
0
InChI
InChI=1S/C12H16N4.2ClH/c1-3-12(9-13-4-1)10-14-5-2-7-16-8-6-15-11-16;;/h1,3-4,6,8-9,11,14H,2,5,7,10H2;2*1H
InChIKey
COAFPMNWGRREBI-UHFFFAOYSA-N
Canonic Smiles
C(CCn1cncc1)NCc1cccnc1.Cl.Cl
Isomeric Smiles
n1cn(cc1)CCCNCc1cnccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.3997045
LogD (pH = 7.4)
-1.7193308
Log P
0.28080887
Molar Refractivity
63.955
Polarizability
24.649448
Polar Surface Area
42.74
Rotatable Bonds
6
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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