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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
30091
Molecular Scaffold
daf@@@Rf^rfzfZh@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@H](C1)[C@@H]1c1ccc[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-6-5-7(6)8-3-2-4-9-8/h2-4,6-7,9H,5H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZERPYZLFJOFQAJ-RNFRBKRXSA-N