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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
66434
Molecular Scaffold
dff@@@RiXSBrbjjjk@VRh@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]12[C@@]3(C)N4[C@@]3(C)[C@H]2[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-6-4-5(6)9-7(4,2)8(6,9)3/h4-5,9H,1-3H3/t4-,5+,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBCNCCCPWHXUIA-GWVFRZDISA-N