Molecule

ID:124663

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁Cl₂N₃
Molecular Mass
290.23194
Exact Mass
289.11125305
Charge
0
InChI
InChI=1S/C13H19N3.2ClH/c1-10(2)16-12-7-4-3-6-11(12)15-13(16)8-5-9-14;;/h3-4,6-7,10H,5,8-9,14H2,1-2H3;2*1H
InChIKey
BFKSMPKEHVQYFO-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c(n1C(C)C)cccc2.Cl.Cl
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C)C)CCCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5986098
LogD (pH = 7.4)
-0.52980053
Log P
1.9811718
Molar Refractivity
66.2874
Polarizability
27.12843
Polar Surface Area
43.84
Rotatable Bonds
4
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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