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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
124751
Molecular Scaffold
gKU@I`eKcRp@
Molecular Formula
C4H7N3O2
Elemental Composition %
C: 25%
H: 43.75%
O: 12.5%
N: 18.75%
Weight
129.119
Programa de Cálculo
G16
SMILES
C[C@H](c1c(N)nno1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c1-2(8)3-4(5)6-7-9-3/h2,8H,5H2,1H3/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TVFMEXLMLGGROM-UWTATZPHSA-N