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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
90831
Molecular Scaffold
dav@@@RiiPlKFkjjjjhEBRXb`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@H](C1)[C@]23N4[C@H]1[C@H]2[C@@H]4C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-4-2-5-7-6-3-8(4,7)9(5)6/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
DHHJITAYDWLDGJ-LQOSVEJXSA-N