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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
78869
Molecular Scaffold
dav@@@RfVPlhj[jjjjJDbJU@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CN1[C@@H]2C3(CC3)[C@@H]3[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-9-6-4-5(6)8(2-3-8)7(4)9/h4-7H,2-3H2,1H3/t4-,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JZNSQYNIPCBMSU-BWBBJGPYSA-N