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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
74537
Molecular Scaffold
dav@@@RiiRlkFKjjjihEDRXj`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
CC1=C[C@]23N4[C@H]1[C@H]2[C@@H]4C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-4-2-8-3-5-6(8)7(4)9(5)8/h2,5-7,9H,3H2,1H3/t5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VOBBCVCOQPDULU-FKSUSPILSA-N