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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
82012
Molecular Scaffold
gJp@DjYdZjdED@
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@@H]([C@@H]1[C@H]2C1)[C@]2(C#N)N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-2-6(9)4-1-3(4)5(6)8/h3-5H,1,8-9H2/t3-,4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FZEDKBSCXJEWNR-OMMKOOBNSA-N