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January 28, 2026
C3H6N6
Datos Químicos de C3H6N6
ID
129644
Molecular Scaffold
gOr@ADtiUMZe`@
Molecular Formula
C3H6N6
Elemental Composition %
C: 20%
H: 40%
O: 0%
N: 40%
Weight
126.123
Programa de Cálculo
G16
SMILES
NC1=C(N)N=NNC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N6/c4-1-2(5)7-9-8-3(1)6/h(H2,4,9)(H4,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CKSLEWWNSQPDIA-UHFFFAOYSA-N