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January 28, 2026
C5H2N2OCH
Datos Químicos de C5H2N2OCH
ID
24513
Molecular Scaffold
gOu@EPdrm[Tl@bI@
Molecular Formula
C5H2N2OCH
Elemental Composition %
C: 50%
H: 25%
O: 8.33333333333333%
N: 16.6666666666667%
Weight
119.103
Programa de Cálculo
G16
SMILES
[C]C1=NC=C[N]C1=O.[H].[C]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O.CH4.H2/c1-4-5(8)7-3-2-6-4;;/h1-3H,(H,7,8);1H4;1H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZERJCRGQIRKYCN-UHFFFAOYSA-N