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January 28, 2026
C3H3N3O
Datos Químicos de C3H3N3O
ID
958
Molecular Scaffold
gF|@AbeJflm@Oxep
Molecular Formula
C3H3N3O
Elemental Composition %
C: 30%
H: 30%
O: 10%
N: 30%
Weight
97.0768
Programa de Cálculo
G16
SMILES
OC=1=NC=N[CH]N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H3N3O/c7-3-5-1-4-2-6-3/h1-2H,(H,4,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OPOJRMTZHYUKLY-UHFFFAOYSA-N