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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
133876
Molecular Scaffold
din@@@RiUxPfij{ajjjjnAQDQJhtz@@
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@]2(C3)[C@@H]4[C@H]1[C@H]2[C@@H]1N3[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-4-6-7-5(3)8(1,4)2-9(6)7/h3-7,9H,1-2H2/t3-,4-,5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JDGXZXGBQCEFLT-IHKZFYOVSA-N