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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
73533
Molecular Scaffold
daU@@@qJYTfkfzjjjrHTY@a@RL@
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
O[C@]1([C@@H]23)[C@@H]3N[C@]2[N]CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10N2O/c9-6-1-2-7-5-3(6)4(6)8-5/h3-5,7-9H,1-2H2/t3-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GUPBFFHYMFCRGD-UNTFVMJOSA-N