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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40417
Molecular Scaffold
div@@@rRJPiLinFjijdbU@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)N1[C@@]12C=CC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-7-6-8(7,3-1)9-4-5-9/h1,3,7H,2,4-6H2/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WGUJAYUMOPLMFT-JGVFFNPUSA-N