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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
80064
Molecular Scaffold
daV@@@RigRlYnjjZbAPdSP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@H]1[C@@H]2N(C3)[C@H]1[C@@H]3C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-5-7-3-2-6-4-9(7)8(5)6/h2-3,5-9H,4H2,1H3/t5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BKBOIPXVVAEHJX-XUTVFYLZSA-N