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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
112062
Molecular Scaffold
gKT@AdiZj@_p`dp
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
CCN([CH][N]C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N3/c1-2-9-5-8-4-6(9)3-7/h5-6,8H,2,4H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DBZJJPBVZFPAAX-ZCFIWIBFSA-N