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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
24211
Molecular Scaffold
diu@@@IJfVKbFfjejiLQP@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N2c3cccn3[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-2-7-8-4-6(5-8)9(7)3-1/h1-3,6H,4-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JSPBKXJSEWOBSU-UHFFFAOYSA-N