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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
124786
Molecular Scaffold
gFr@AcTiTuZXADJ@
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
C[C@H](C1=N=CN=N[N]1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N4O/c1-3(9)4-5-2-6-8-7-4/h2-3,9H,1H3,(H,6,7)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RWOCGJNNDJCJSD-GSVOUGTGSA-N