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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
124315
Molecular Scaffold
gK@AbeKbuPC~Dlr@
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
CC(CN1[N]C=N[CH]1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N3O/c1-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QQDBZVDPWKQYCU-UHFFFAOYSA-N