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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
105992
Molecular Scaffold
dff@@@RiXSBrbjjjh`dIIb@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC[C@]12[C@]3(C)[C@H]1N1[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-3-8-5-4-7(8,2)6(8)9(4)5/h4-6,9H,3H2,1-2H3/t4-,5+,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FSMHOLIGLLHTLF-RZUNNTJFSA-N