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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
38000
Molecular Scaffold
diN@@@Ri]hSB[nFjjji`TQDRi`_paXv@
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]3N(C4)[C@@H]3[C@@]4[CH][C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-4-2-6(4)8-7-5(1)3-9(7)8/h1,4-9H,2-3H2/t4-,5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XEGOQIDMJDUPMS-QQGCVABSSA-N