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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38432
Molecular Scaffold
div@@@rRHqJLPnFjijlAPbP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N(C2)[C@H]1[C@]21C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-4-8(3-1)6-9-5-7(8)9/h1,3,7,9H,2,4-6H2/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WFVNFPBKCPUHDC-JGVFFNPUSA-N