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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37631
Molecular Scaffold
diN@@@RigtsBinFjjji`TIIbIL`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@H](CC2)[C@H]3N4[C@@H]1[C@@H]2[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5-6-3-4(1)7-8(5)9(6)7/h4-9H,1-3H2/t4-,5+,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JTMLJRMZZZOAJI-LQOSVEJXSA-N