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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
111191
Molecular Scaffold
gJx@@eRccUT@@
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
N#C[C@@H]1N2[C@@H](CO)[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c7-1-5-4-2-8(5)6(4)3-9/h4-6,8-9H,2-3H2/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BVNBLOUBAXKUPF-JKUQZMGJSA-N