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January 28, 2026
C4H7N3
Datos Químicos de C4H7N3
ID
3739
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C4H7N3
Elemental Composition %
C: 28.5714285714286%
H: 50%
O: 0%
N: 21.4285714285714%
Weight
97.1206
Programa de Cálculo
G16
SMILES
Cc1cn(C)nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3/c1-4-3-7(2)6-5-4/h3H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OJAWOLWHEQUTDE-UHFFFAOYSA-N