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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
45894
Molecular Scaffold
diUD@JxDRYYz[aZjZdqL`@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O=C1OC=NC[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-5-4-3(7-4)1-6-2-9-5/h2-4,7H,1H2/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DEQNOXXHQUCICI-IUYQGCFVSA-N