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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
25821
Molecular Scaffold
gFu@EPdrfmS@Oxap
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
NC([C@@](N1)N=CC1=O)=[NH2]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N4O/c5-3(6)4-7-1-2(9)8-4/h1,4H,5-6H2,(H,8,9)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XPBBSXZFCVSZHS-BYPYZUCNSA-N