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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
19110
Molecular Scaffold
dnU@@@[IHhTqJpjZjjjXEBRXbUP@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
CN1[C@@H]([C@@H]23)[C@H]4N2[C@@H]3[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2/c1-7-2-4-3(7)6-5(2)8(4)6/h2-6,8H,1H3/t2-,3-,4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WJCHNTVBMLGTBF-UKFBFLRUSA-N