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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123721
Molecular Scaffold
diW@@@pdi[WBxVjjfD`OxQLq@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C1C=CCN2[N]C=N[C@@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-2-4-9-6(3-1)7-5-8-9/h1-2,5-6H,3-4H2,(H,7,8)/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TVBRAHIFLKIBEB-LURJTMIESA-N