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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
12770
Molecular Scaffold
gGt@@dfWDujjaP@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
C/N=C1N[C@@H](C2)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c1-6-4-5(8)2-3(5)7-4/h3,8H,2H2,1H3,(H,6,7)/t3-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LSLDZMIFUVIZSR-UCORVYFPSA-N