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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37957
Molecular Scaffold
div@@@Ri]XSBxZjjjHEDQD`_paXv@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N2[C@@H]3[C@@]1[CH]CCC[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-2-4-7-8-6(3-1)5-9(7)8/h3,6-9H,1-2,4-5H2/t6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UCGJQGDEKNVANV-PRJMDXOYSA-N