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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
35906
Molecular Scaffold
dnD@@DjWcJZjjdAP`@
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]1[C@H](C2)[C@H]2CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c9-5-7-3-1-2-6-4-8(6)7/h6-8H,1-4H2/t6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KHZRHCLYWZAFMT-BWZBUEFSSA-N