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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
113284
Molecular Scaffold
eO@Hyj@
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
CN[C@@H](C1)[C@@]1(C=O)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-8-5-2-6(5,3-7)4-9/h4-5,8H,2H2,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XOUPFINBUWJTRU-PHDIDXHHSA-N