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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
107815
Molecular Scaffold
dne@@@YJeXPjIjjjlBPd`OxSLY@
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
OC[C@@]12[N][CH]N3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2O/c9-2-6-1-4-5(6)8(4)3-7-6/h3-5,7-9H,1-2H2/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBYBXSZLUKNEGK-HSUXUTPPSA-N