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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
29369
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
Nc1coc(C=O)c1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-3-2-9-4(1-8)5(3)7/h1-2H,6-7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CDKTUQAIHYKSME-UHFFFAOYSA-N