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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37495
Molecular Scaffold
diN@@@RifRXnhVFjjjjhbPdrF@aJp@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1[C@H]2N(C3)[C@H]4[C@@H]1[C@@H]2[C@@]3[CH]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-4-3-9-6(1)5-2-7(9)8(4)5/h1,4-8H,2-3H2/t4-,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WIUKTCZFPTYZTI-PVFLNQBWSA-N