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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
111024
Molecular Scaffold
gJx@@eLlcUT@@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
CN[C@@H]1[C@@]2(C#N)N[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-8-5-4-2-6(5,3-7)9-4/h4-5,8-9H,2H2,1H3/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CZBFAHMDMFUAND-HSUXUTPPSA-N