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January 28, 2026
C5H4N2OCH
Datos Químicos de C5H4N2OCH
ID
45658
Molecular Scaffold
gFu@EPdrfmT`Oxap
Molecular Formula
C5H4N2OCH
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 7.14285714285714%
N: 14.2857142857143%
Weight
121.119
Programa de Cálculo
G16
SMILES
[C]CN([C]=NC1)C1=O.[H].[C]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O.CH4.H2/c1-2-7-4-6-3-5(7)8;;/h1,4H,2-3H2;1H4;1H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FDFABNIHLUPRNS-UHFFFAOYSA-N