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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
37160
Molecular Scaffold
dim@@@{IHhTdIJpf{ajjjjnAPdaRhrz@@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1N2[C@H]3[C@@H]4N(C5)[C@H]3[C@]45[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-3-7-2-9-5(7)4(6(7)9)8(1)3/h3-6,8-9H,1-2H2/t3-,4-,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NZKBTYKMSMNUCW-ZYNSJIGGSA-N