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January 28, 2026
C5H8N2O2
Datos Químicos de C5H8N2O2
ID
46075
Molecular Scaffold
diUD@DpNRYWbkaZjjdIL`@
Molecular Formula
C5H8N2O2
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 11.7647058823529%
N: 11.7647058823529%
Weight
128.131
Programa de Cálculo
G16
SMILES
O=C(NC1)N[C@H]1[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c8-5-6-1-3(7-5)4-2-9-4/h3-4H,1-2H2,(H2,6,7,8)/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AQTBEYGOJMUBLX-IUYQGCFVSA-N