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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37377
Molecular Scaffold
diN@@@RigTqnX^FjjjjhRQirF@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C([C@H]12)N1[C@@H]1C[C@@H]3[C@H]2[C@@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-4-2-6-5(1)8(6)7-3-9(4)7/h4-8H,1-3H2/t4-,5+,6-,7-,8+,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
REKFVNQMCKVCNI-FFMNAQMGSA-N