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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
67276
Molecular Scaffold
dav@@@RigPljn[jjjjXEDQEJWH@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]12[C@@H]3N4[C@H]1C[C@H]2[C@H]3C4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-8-5-2-6(8)9-3-4(5)7(8)9/h4-7,9H,2-3H2,1H3/t4-,5+,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WPVFLEWSGALUDU-OZRXBMAMSA-N