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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
56749
Molecular Scaffold
gJx@@eRccUT@@
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](C1(C2)CN2C1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-1-5(8)6-2-9(3-6)4-6/h5H,2-4,8H2/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IZPXCOUBKQYQIW-YFKPBYRVSA-N