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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
66840
Molecular Scaffold
dnV@@@RieJpbZfjjjbBQDaP@
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]2C3)[C@]4(C)[C@H]2N3[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-4-3-9-5(4)8(7,2)6(7)9/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
QLTNCTWBICCLNI-IMFYSGRJSA-N