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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
39706
Molecular Scaffold
dim@@@yJf^PlkFinFjjjjxEDQYBUIh@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N[C@@]11[C@H]2N3[C@@H]1[C@@H]1[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c1-7(8-1)5-2-3-4(2)9(5)6(3)7/h2-6,8-9H,1H2/t2-,3+,4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YYHUHYSIMYBWMM-GVUNPQSCSA-N