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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
69578
Molecular Scaffold
daV@@@RfvaJYnjfjdbE@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]2C1)C=C[C@]21NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-7-2-3-8(5-9-8)6(7)4-7/h2-3,6,9H,4-5H2,1H3/t6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LCYBYXMGGOMJAQ-GJMOJQLCSA-N