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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
85201
Molecular Scaffold
gKY@BDfVj@@
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(C1)[C@H](CC#N)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-8-4-6(9)5(8)2-3-7/h5H,2,4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PNIVWJJJVYCMHG-RXMQYKEDSA-N