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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
45241
Molecular Scaffold
diuH@DhDfVTfkfEjjjbqDjSP@
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=C1N[C@@H]2[C@@H](C3)[C@H]1N3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c9-6-5-3-1-8(5)2-4(3)7-6/h3-5,8H,1-2H2,(H,7,9)/t3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KABRQZSWGBUIDC-UOWFLXDJSA-N