Molecule

ID:62931

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁Cl₂N₅
Molecular Mass
342.26674
Exact Mass
341.11740106
Charge
0
InChI
InChI=1S/C15H19N5.2ClH/c1-11-8-13(20-15-17-6-3-7-18-15)9-14(19-11)12-4-2-5-16-10-12;;/h3,6-9,12,16H,2,4-5,10H2,1H3,(H,17,18,19,20);2*1H
InChIKey
BHAIJFFKYNEZPB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(n1)C1CCCNC1)Nc1ncccn1.Cl.Cl
Isomeric Smiles
n1c(cc(Nc2ncccn2)cc1C)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.729574
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.9211605
LogD (pH = 7.4)
-0.9147015
Log P
1.4730005
Molar Refractivity
78.4582
Polarizability
30.059093
Polar Surface Area
62.73
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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