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January 28, 2026
C5H8N2O2
Datos Químicos de C5H8N2O2
ID
47585
Molecular Scaffold
diUD@LXJRf^z{aijjdI]@@
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
N=C1OCO[C@@H]2[C@H]1NC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c6-5-4-3(1-7-4)8-2-9-5/h3-4,6-7H,1-2H2/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OCYSYPIBFOQPRI-IUYQGCFVSA-N