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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40013
Molecular Scaffold
div@@@ReWhRfxZijjRDd@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C11C=C[C@@H]2N[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-8(3-4-8)5-7-6(1)9-7/h1-2,6-7,9H,3-5H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DOFBGXRZLSCEBA-RQJHMYQMSA-N