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January 28, 2026
C6H5N3
Datos Químicos de C6H5N3
ID
42628
Molecular Scaffold
dne@@@QIfHjifjjdIT`@
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=C1N([C@H]2C3)[C@@H]2[C@]13C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N3/c7-2-6-1-3-4(6)9(3)5(6)8/h3-4,8H,1H2/t3-,4+,6-,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QRSRNXXGAASXFH-MPWJDEBYSA-N