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January 28, 2026
C6H6N2
Datos Químicos de C6H6N2
ID
5754
Molecular Scaffold
daU@@@qJUWBifyijjRdt@
Molecular Formula
C6H6N2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 0%
N: 14.2857142857143%
Weight
106.128
Programa de Cálculo
G16
SMILES
C([C@@H]12)[C@@H]2n2c1cnc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2/c1-4-5(1)8-3-7-2-6(4)8/h2-5H,1H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QPCGWKGMKKMZAR-RFZPGFLSSA-N