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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37177
Molecular Scaffold
diN@@@ReZxPjInFjjjjhRSDTi@@
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@@]11[C@@H]3N[C@@H]3[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-8-3-4(5(1)8)6-7(8)9-6/h4-7,9H,1-3H2/t4-,5-,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YGAJEYCXIIICOJ-HEIBUPTGSA-N