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January 28, 2026
C5H3N3O
Datos Químicos de C5H3N3O
ID
45607
Molecular Scaffold
gOu@CPdsM[SL@@
Molecular Formula
C5H3N3O
Elemental Composition %
C: 41.6666666666667%
H: 25%
O: 8.33333333333333%
N: 25%
Weight
121.099
Programa de Cálculo
G16
SMILES
N=C(C1=O)NC=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3N3O/c6-1-3-2-8-5(7)4(3)9/h2H,(H2,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MIWDKJJQRGKDCD-UHFFFAOYSA-N