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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41107
Molecular Scaffold
div@@@RiilXnhZjjepEDQ@@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C(C1)[C@]2(C=C3)N1[C@@H]3C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-8-4-2-7(1)9(8)6-5-8/h1-4,7,9H,5-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VNSUMCKQMHQULQ-UHFFFAOYSA-N