Molecule

ID:124117

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Cl₂N₃
Molecular Mass
288.21606
Exact Mass
287.09560298
Charge
0
InChI
InChI=1S/C13H17N3.2ClH/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16;;/h1-3,5-6,8,10,12,14H,4,7,9,11H2;2*1H
InChIKey
MTBZWHBHNVPENY-UHFFFAOYSA-N
Canonic Smiles
C(CCn1cncc1)NCc1ccccc1.Cl.Cl
Isomeric Smiles
n1cn(cc1)CCCNCc1ccccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2388191
LogD (pH = 7.4)
-0.90145147
Log P
1.4984813
Molar Refractivity
66.1119
Polarizability
25.569963
Polar Surface Area
29.85
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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