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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40071
Molecular Scaffold
div@@@RfuXRfxZjjjrITY@aLrl@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N[C@@]11[CH][C@](CC2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-7-4-8(5-9-8)3-6(1)7/h3,6-7,9H,1-2,4-5H2/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XCXLSPGARAQBQL-CSMHCCOUSA-N