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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
35821
Molecular Scaffold
dnE@@@iJUJfjjiLaH@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
N#C[C@H]1NC[C@@H]2[C@H]1NC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-1-5-6-4(2-8-5)3-9-6/h4-6,8-9H,2-3H2/t4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CEMFXCGSFWVVDE-KVQBGUIXSA-N