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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
32103
Molecular Scaffold
gF|@AbeJfkS@OxaP
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
CCC1=N=CN=C(C)[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N3/c1-3-6-8-4-7-5(2)9-6/h4H,3H2,1-2H3,(H,7,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HCUKETUFDUYVTB-UHFFFAOYSA-N