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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
35937
Molecular Scaffold
gOp@DiUkZj`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
N#C[C@@H]1CC=CCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c9-7-8-5-3-1-2-4-6-8/h1,3,8H,2,4-6H2/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MGXCPXFCQSCSJW-MRVPVSSYSA-N