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January 28, 2026
C5H8N2O
Datos Químicos de C5H8N2O
ID
6449
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C5H8N2O
Elemental Composition %
C: 31.25%
H: 50%
O: 6.25%
N: 12.5%
Weight
112.132
Programa de Cálculo
G16
SMILES
N[C@](C1)(C[C@H]1O)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O/c6-3-5(7)1-4(8)2-5/h4,8H,1-2,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZLAZSFYCRUVENG-UHFFFAOYSA-N