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January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
131217
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H5N3O
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 7.14285714285714%
N: 21.4285714285714%
Weight
123.115
Programa de Cálculo
G16
SMILES
N#CCc1n[nH]c(O)c1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3O/c6-2-1-4-3-5(9)8-7-4/h3H,1H2,(H2,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MRMJEZJVOIWCGH-UHFFFAOYSA-N