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January 28, 2026
C3H2N2O2
Datos Químicos de C3H2N2O2
ID
913
Molecular Scaffold
gOt`E`tfUkZV`@
Molecular Formula
C3H2N2O2
Elemental Composition %
C: 33.3333333333333%
H: 22.2222222222222%
O: 22.2222222222222%
N: 22.2222222222222%
Weight
98.0609
Programa de Cálculo
G16
SMILES
O=C1N=COC=N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H2N2O2/c6-3-4-1-7-2-5-3/h1-2H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HWNBALSXVXXJPI-UHFFFAOYSA-N