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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41122
Molecular Scaffold
diN@@@RimTIJInFjjjf`TIHTj@@
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@@]23C=C[C@H]4[C@@H]2N1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-8-3-4-9-6(8)5(1)7(8)9/h1-2,5-7,9H,3-4H2/t5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TXFHKOIVYBVBSY-KVFPUHGPSA-N