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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
71402
Molecular Scaffold
dav@@@rRJFIbEeMuUUUXDaH`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]1(C2)N3[C@@H]2C2(CC2)[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-4-5-8(2-3-8)6(7)9(5)7/h5-6,9H,2-4H2,1H3/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QTUHAMOTUWQYGS-FSDSQADBSA-N