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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40545
Molecular Scaffold
div@@@rQIPrDJnFjZjdaI@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C1C1=CC[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-5(1)6-3-4-7-8(6)9-7/h3,5,7-9H,1-2,4H2/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IACREYMJHKGHMN-JGVFFNPUSA-N