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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38137
Molecular Scaffold
div@@@ReVxRfxZijjJDdJM@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)[C@@H]2[C@H]1C=C[C@@H]1N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-3-6-5(1)2-4-7-8(6)9-7/h2,4-9H,1,3H2/t5-,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NJBPGFLRIFKERW-OSMVPFSASA-N