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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
50451
Molecular Scaffold
gFy@BDfTujhADV@
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
[NH][C@](C(CC1)=O)N1C=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N3O/c6-3-8-2-1-4(9)5(8)7/h3,5-7H,1-2H2/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YZHDXFRMBUMXGD-YFKPBYRVSA-N