Molecule

ID:103057

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀Cl₂N₈
Molecular Mass
419.311
Exact Mass
418.11879804
Charge
0
InChI
InChI=1S/C18H18N8.2ClH/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;;/h1-10H,19-22H2;2*1H
InChIKey
MCZVRBLCRZWFJH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N.Cl.Cl
Isomeric Smiles
Cl.Cl.Nc1ccc(/N=N/c2cccc(c2)/N=N/c2ccc(N)cc2N)c(N)c1
Calculated Properties
JChem
LogD (pH = 7.4)
3.47
LogD (pH = 5.5)
3.46
Log P
3.47
Rotatable Bonds
4
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
3.73
Polar Surface Area
153.52
Polarizability
37.76
Molar Refractivity
113.50
LOG S
-4.83
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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