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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37722
Molecular Scaffold
diN@@@RieTpfinFjjji`TIIbJM@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@@H]2N3[C@@H]4[C@H]1[C@H]2CC[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-6-8-5-3-7(4(1)5)9(6)8/h4-9H,1-3H2/t4-,5+,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PROZIQFFGRKMBO-SHGPDSBTSA-N