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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
79071
Molecular Scaffold
dnf@@@RfUBJjZjfkDQRd@
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)N(C)[C@H]2[C@H]3C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-4-3-5-6(8)7(5)9(8)2/h3-7H,1-2H3/t5-,6+,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CWPSVRLKORDZEL-LXGUWJNJSA-N