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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
80010
Molecular Scaffold
daV@@@Rf[rbYnjjfbaIBSP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CN1[C@@H]2C=C[C@H]1[C@H]1[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-9-7-2-3-8(9)6-4-5(6)7/h2-3,5-8H,4H2,1H3/t5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GILGATTTYKJDRC-XUTVFYLZSA-N