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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
46849
Molecular Scaffold
dafH@BAIeZf[fjjhY@bDp
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
[NH][C@@]1N(C2)[C@@H]2CCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c7-6-5(9)2-1-4-3-8(4)6/h4,6-7H,1-3H2/t4-,6-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SIUXLHCCVXMUEY-GVDZUQGYSA-N