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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
20006
Molecular Scaffold
gGt@@TizHvjjTVP@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
O=C[C@H]1N[C@H]1[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c8-2-4-5(7-4)3-1-6-3/h2-7H,1H2/t3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NUAPYQIWZIURLJ-UOWFLXDJSA-N