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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
45621
Molecular Scaffold
diUH@DxDfUxjxVjjZFP@
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=C1NC([C@@H]2NC2)=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c9-6-2-1-4(8-6)5-3-7-5/h1,5,7H,2-3H2,(H,8,9)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KTECDTQZSFSBQI-RXMQYKEDSA-N