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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
97090
Molecular Scaffold
gKT@@dfVj@@
Molecular Formula
C5H8N4
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 0%
N: 23.5294117647059%
Weight
124.147
Programa de Cálculo
G16
SMILES
C/N=C1NC[C@@]1(C#N)N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c1-8-4-5(7,2-6)3-9-4/h3,7H2,1H3,(H,8,9)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HZJYJHNXYOIUOU-RXMQYKEDSA-N