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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
109198
Molecular Scaffold
gKT@AdiZj@_p`dp
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
N#C[C@@H]1N[C@@](CO)[N]C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c6-1-4-2-7-5(3-9)8-4/h4-5,7-9H,2-3H2/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DBRWGPBNNCJSCE-UHNVWZDZSA-N