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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
85740
Molecular Scaffold
gGp@DjVXvjjPTP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@H](C1)[C@H](C2)[C@H]2[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-2-6(4-9)8-3-7(5)8/h5-8H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XPZYSGBALQLRGR-VGRMVHKJSA-N