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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
5545
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
COc([nH]cc1)c1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c1-8-5-4(6)2-3-7-5/h2-3,7H,6H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XPKSAWQHEXGVHW-UHFFFAOYSA-N