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January 28, 2026
C3H5N3O
Datos Químicos de C3H5N3O
ID
856
Molecular Scaffold
gKY@LDiZV@@
Molecular Formula
C3H5N3O
Elemental Composition %
C: 25%
H: 41.6666666666667%
O: 8.33333333333333%
N: 25%
Weight
99.0927
Programa de Cálculo
G16
SMILES
Nc1coc(N)n1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N3O/c4-2-1-7-3(5)6-2/h1H,4H2,(H2,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OQWMNEVFNLKGMJ-UHFFFAOYSA-N