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January 28, 2026
C3H5N5O
Datos Químicos de C3H5N5O
ID
129656
Molecular Scaffold
gO}@DVDfUkZjPG|KXT@
Molecular Formula
C3H5N5O
Elemental Composition %
C: 21.4285714285714%
H: 35.7142857142857%
O: 7.14285714285714%
N: 35.7142857142857%
Weight
127.107
Programa de Cálculo
G16
SMILES
N[C@@](C(N)=N[N]N1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H7N5O/c4-1-2(5)6-8-7-3(1)9/h1,8H,4H2,(H2,5,6)(H,7,9)/t1-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DTDLHRVKSLKJLK-SFOWXEAESA-N