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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
83103
Molecular Scaffold
dag@@@sdiUJfZjZ`h@
Molecular Formula
C5H8N4
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 0%
N: 23.5294117647059%
Weight
124.147
Programa de Cálculo
G16
SMILES
N[C@@H]([C@@H]1N2C=NC1)C2=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c6-4-3-1-8-2-9(3)5(4)7/h2-4,7H,1,6H2/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JEHPETPCJNKISM-IUYQGCFVSA-N