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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
39255
Molecular Scaffold
div@@@RfUhRa[jjZjrDbJ@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@@H]2N[C@]22C=CC[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/h1,5-7,9H,2-4H2/t6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ROCQSKNRVULHRE-XLPZGREQSA-N