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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37257
Molecular Scaffold
din@@@RiVXPjhVyajjjjnaILQJhtE@@
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]2N3[C@@H]4[C@H]3[C@H]3[C@@H]4[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-3(1)9-7-5-4(2)6(5)8(7)9/h2-8H,1H2/t2-,3+,4-,5-,6-,7-,8+,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ISRSZQWBZRPAAU-PUKWXEHHSA-N