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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
34776
Molecular Scaffold
gJx@@eSLcUTaI@@
Molecular Formula
C6H5N3
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 0%
N: 21.4285714285714%
Weight
119.127
Programa de Cálculo
G16
SMILES
N#C[C@@H]1N(C2)[C@@H]1[C@@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N3/c7-1-4-3-9-5(2-8)6(4)9/h4-6,9H,3H2/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CYMHXCNIDMGLBP-HSUXUTPPSA-N