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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
26606
Molecular Scaffold
gOy@DDfUkZe`@
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
NC(C=CNC1=O)=C1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BHTKBUHNIZPKSG-UHFFFAOYSA-N