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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
80072
Molecular Scaffold
daV@@@ReVaJYnjfjbbHbSH@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@H]1[C@H]2C=C[C@H]3N[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-4-5-2-3-6-8(9-6)7(4)5/h2-9H,1H3/t4-,5-,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KQUUCDDSXJXJHV-HEIBUPTGSA-N