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January 28, 2026
C5H8N2O2
Datos Químicos de C5H8N2O2
ID
55445
Molecular Scaffold
gFy@LDiTvfh@
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
NC([C@@H]1N=COCC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c6-5(8)4-1-2-9-3-7-4/h3-4H,1-2H2,(H2,6,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CQHAFUYVAYWQKM-SCSAIBSYSA-N