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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
110486
Molecular Scaffold
dnf@@@RieLrbZjjd`TQIb@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC[C@@H]([C@H]12)[C@H]3N1[C@@H]2C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5-6-3-4-7-8(5)9(6)7/h3-9H,2H2,1H3/t5-,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IJAILRNMLRDASM-XAMCCFCMSA-N