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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37103
Molecular Scaffold
diN@@@ReYXSBInFjjZhhbKDR@
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@@]23C=CC[C@@]12[C@@H]1N[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-7-4-8(7,3-1)6-5(7)9-6/h1-2,5-6,9H,3-4H2/t5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJDGVBBOBUFOLU-VGRMVHKJSA-N