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January 28, 2026
C4H8N4
Datos Químicos de C4H8N4
ID
21152
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C4H8N4
Elemental Composition %
C: 25%
H: 50%
O: 0%
N: 25%
Weight
112.136
Programa de Cálculo
G16
SMILES
Cc1c(NC)[nH]nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N4/c1-3-4(5-2)7-8-6-3/h1-2H3,(H2,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IKWMXIDEUALGDN-UHFFFAOYSA-N