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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
79548
Molecular Scaffold
dfF@@@RiXqBJjjjpEBQ@@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C[C@@H]1N([C@H]2C3)[C@H]1[C@@]23C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-4-6-7(3-8)2-5(7)9(4)6/h4-6,9H,2H2,1H3/t4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GTWFTDXFGRUTQK-UCROKIRRSA-N