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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
66445
Molecular Scaffold
dff@@@RiXSBrbjjjk@bSD@
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]23)[C@@]3(C)[C@]3(C)N2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-6-4-7(6,2)8(3)5(6)9(4)8/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
SKTQGCHMCPXPDN-DMHSOCPYSA-N