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January 28, 2026
C5H8N2O2
Datos Químicos de C5H8N2O2
ID
94486
Molecular Scaffold
gKT@@dfVj@@
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@@H](CN1)/C1=N/CC=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c8-2-1-6-5-4(9)3-7-5/h2,4,9H,1,3H2,(H,6,7)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MAKBNJTUEQSAKY-SCSAIBSYSA-N