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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
17372
Molecular Scaffold
gJx@@eLmcUTiM@@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
NC(N1[C@H](C2)[C@H]2C1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c6-5(8)7-2-3-1-4(3)7/h3-4H,1-2H2,(H2,6,8)/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NROJOEKQLXMSOV-QWWZWVQMSA-N