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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37502
Molecular Scaffold
diN@@@RigTkFInFjjje`dQHTiL`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1N2[C@H]3[C@@H]4C=C[C@H]3[C@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-5-7-4(1)6-3-9(7)8(5)6/h1-2,4-9H,3H2/t4-,5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IBMVQNJYLOKKFH-YOWKYNACSA-N