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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40535
Molecular Scaffold
div@@@RgeXQnxZfjjrDrz@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C([C@H]1C2)[C@@H]1C=C2[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-2-7(3-6(1)5)8-4-9-8/h2,5-6,8-9H,1,3-4H2/t5-,6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DVWQYHYVVJESGI-HAFWLYHUSA-N