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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
76597
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1C)N1C(C#N)=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-4-5(2)9(4)6(8)3-7/h4-5,8H,1-2H3/t4-,5+,9?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XMSOTPOIRNVDSL-WLCGIXLNSA-N