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January 28, 2026
C4H7N5
Datos Químicos de C4H7N5
ID
127604
Molecular Scaffold
gK@ALeKcMH@
Molecular Formula
C4H7N5
Elemental Composition %
C: 25%
H: 43.75%
O: 0%
N: 31.25%
Weight
125.135
Programa de Cálculo
G16
SMILES
Cn(nc1)nc1NC=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c1-9-7-2-4(8-9)6-3-5/h2-3H,1H3,(H2,5,6,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KKJDVLSSHQIERM-UHFFFAOYSA-N