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January 28, 2026
C4H9N4O
Datos Químicos de C4H9N4O
ID
128500
Molecular Scaffold
gK@ALeKcMPC~H@
Molecular Formula
C4H9N4O
Elemental Composition %
C: 22.2222222222222%
H: 50%
O: 5.55555555555556%
N: 22.2222222222222%
Weight
129.142
Programa de Cálculo
G16
SMILES
COC1=NNN[C@@]1CN
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H10N4O/c1-9-4-3(2-5)6-8-7-4/h3,6,8H,2,5H2,1H3/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DMYMGFRAPCHXCZ-GSVOUGTGSA-N