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January 28, 2026
C6H4N2
Datos Químicos de C6H4N2
ID
19635
Molecular Scaffold
dff@@@RiXSBrbjjjj`TQDRj@@
Molecular Formula
C6H4N2
Elemental Composition %
C: 50%
H: 33.3333333333333%
O: 0%
N: 16.6666666666667%
Weight
104.112
Programa de Cálculo
G16
SMILES
N#C[C@]12N3[C@@H]4[C@H]3[C@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N2/c7-1-6-2-3(6)5-4(2)8(5)6/h2-5,8H/t2-,3+,4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AHZQIOGESYGIPA-DPJOLKNXSA-N