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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
129966
Molecular Scaffold
dagH@Bk`RgeaFzijjHPOxRd[@
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
N[C@]1N=C([C@@H]2OC2)[N]N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N4O/c5-4-6-3(7-8-4)2-1-9-2/h2,4,8H,1,5H2,(H,6,7)/t2-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WVWBSCZAVFNWPF-ZAFYKAAXSA-N