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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
65950
Molecular Scaffold
gGx@@eMqFuUP@
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@@](CC1)([C@@]11NC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-3-5(8)1-2-6(5)4-9-6/h9H,1-2,4,8H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDSREEGGGYCZSK-PHDIDXHHSA-N