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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
45643
Molecular Scaffold
diw@@@QdfYTfknEjjjlJUNPOxPlY@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
N=C1N([C@H]2[C@@H]3C2)[C@]3[N]C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-5-2-8-6-3-1-4(3)9(5)6/h3-4,6-8H,1-2H2/t3-,4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRONDVCLDYDJEM-FKZODXBYSA-N