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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
73976
Molecular Scaffold
daV@@@RiUaJZnjjZbAQDUPG|IVM`
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C[C@@](C1)[C@]2C=C[C@H]3N1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-5-4-9-7-3-2-6(5)8(7)9/h2-3,5-9H,4H2,1H3/t5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDVATPKEZHHRAM-FKSUSPILSA-N