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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
49596
Molecular Scaffold
dne@@@YJexpjijjjbAPbeH@
Molecular Formula
C6H8N2O
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 5.88235294117647%
N: 11.7647058823529%
Weight
124.143
Programa de Cálculo
G16
SMILES
O=C[C@@H]1N(C2)[C@H]2[C@@H]2N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c9-2-4-6-5(7-6)3-1-8(3)4/h2-8H,1H2/t3-,4+,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KWEMFBUCJKXLFG-DPYQTVNSSA-N