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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
24536
Molecular Scaffold
diW@@@qdiUTjxVfeh@@
Molecular Formula
C6H5N3
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 0%
N: 21.4285714285714%
Weight
119.127
Programa de Cálculo
G16
SMILES
C1=C2NC=NC=C2N=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4H,(H,7,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KCTZOTUQSGYWLV-UHFFFAOYSA-N