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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
66647
Molecular Scaffold
dav@@@RioSDHf[jjjjhIBrDf`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]12N3[C@@H](CC4)[C@H]1[C@@H]4[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-8-6-4-2-3-5(6)9(8)7(4)8/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
UAJBHQCRWNAYFB-YQXRAVKXSA-N