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January 28, 2026
C5H8N4
Datos Químicos de C5H8N4
ID
126000
Molecular Scaffold
dnG@@@aDi[pjYji`@
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[C@@H]1c2c(N)nnn2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N4/c1-3-2-9-4(3)5(6)7-8-9/h3H,2,6H2,1H3/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UZNJMTNUHMMEOF-GSVOUGTGSA-N