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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
74155
Molecular Scaffold
dafH@LAJYhj[jZi`@
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
NC(C1(CC1)O1)=CC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c7-4-3-5(8)9-6(4)1-2-6/h3,8H,1-2,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GRPXZBCLSDLRTO-UHFFFAOYSA-N