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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37264
Molecular Scaffold
din@@@rRJEILRlInxZjjjkhRSDRjLn`@
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]2[C@@H]([C@H]34)[C@H]5N3[C@@H]4[C@H]5[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-3(1)5-6-4(2)7-8(5)9(6)7/h2-9H,1H2/t2-,3-,4-,5+,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SKQCIGRQIBZSAE-WLYDADPZSA-N