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January 28, 2026
C2H3N3O
Datos Químicos de C2H3N3O
ID
785
Molecular Scaffold
gK@ABeKcLpC~Il@
Molecular Formula
C2H3N3O
Elemental Composition %
C: 22.2222222222222%
H: 33.3333333333333%
O: 11.1111111111111%
N: 33.3333333333333%
Weight
85.0658
Programa de Cálculo
G16
SMILES
OC=1=NN[CH]N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1,4H,(H,3,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OKKWZOTTWMTOBV-UHFFFAOYSA-N