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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38150
Molecular Scaffold
div@@@RfVXRfxZjjfrDdr@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1C[C@]23N[C@@H]3C=C[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-6-3-4-7-8(6,5-1)9-7/h3-4,6-7,9H,1-2,5H2/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RATIQBYMCMGZEZ-CSMHCCOUSA-N