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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
26758
Molecular Scaffold
dnE@@@IJV|JfZjiDQHG|HfY`
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[C@]1N(CC2)[C@]2N=C1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N2O2/c8-4-5(9)7-2-1-3(7)6-4/h3,5,7,9H,1-2H2,(H,6,8)/t3-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WSDOOVJLRYCASO-WVZVXSGGSA-N