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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
23389
Molecular Scaffold
dae@@@IIf_B[fjfdRX`@
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/N=C1[C@H]2N[C@@H]1CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c9-8-6-4-2-1-3-5(6)7-4/h1-2,4-5,7,9H,3H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JWTJPWHIWQSRMM-WHFBIAKZSA-N