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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
127990
Molecular Scaffold
gFu@HPeJftm@Oxep
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
C[C@]1N=C([N]C)ON=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c1-4-3-7-9-5(6-2)8-4/h3-4H,1-2H3,(H,6,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MKIYLKOPMUPNHJ-SCSAIBSYSA-N