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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
39743
Molecular Scaffold
diN@@@RiUhPjinFjjjh`dIIT@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C11[C@@H](CC2)[C@H]3N2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-4-9-6-5(1)8(2-3-8)7(6)9/h5-7,9H,1-4H2/t5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SSBXVALBGALAOR-ACZMJKKPSA-N