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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
127635
Molecular Scaffold
gFt@ADiTviXADB@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
CC1=C([NH])N(C)[N]C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N3/c1-5-3-4-8-9(2)6(5)7/h3-4,7-8H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBOAPEYYIIRMTN-UHFFFAOYSA-N