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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40587
Molecular Scaffold
diN@@@rRJGQBRlkajjjjhEDQEJ`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C1[C@@H]1[C@H]2N3[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-4(1)6-7-5-3-9(7)8(5)6/h4-9H,1-3H2/t5-,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XMBHCOVDMVROCW-SOSBWXJGSA-N