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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
67100
Molecular Scaffold
dav@@@RiiPlKFkjjjjHIDQY@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]1([C@H]2C3)[C@]33N2[C@H]1CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-5-2-3-8(7)4-6(7)9(5)8/h5-6,9H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MQPTYXUNUCZCOE-XUTVFYLZSA-N