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January 28, 2026
C3H4N4O
Datos Químicos de C3H4N4O
ID
21631
Molecular Scaffold
gO}@DZDfUkZjPG|KXT@
Molecular Formula
C3H4N4O
Elemental Composition %
C: 25%
H: 33.3333333333333%
O: 8.33333333333333%
N: 33.3333333333333%
Weight
112.092
Programa de Cálculo
G16
SMILES
N[C@@]1N=C[N]NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N4O/c4-2-3(8)7-6-1-5-2/h1-2H,4H2,(H,5,6)(H,7,8)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LFGKZCBUIKNLCU-UWTATZPHSA-N