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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40495
Molecular Scaffold
diN@@@rRJGQBrbkajjjjHIBIU@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C1[C@@]1([C@@H]2C3)[C@H]2N3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5(1)8-4-9-3-6(8)7(8)9/h5-7,9H,1-4H2/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWQUEBMLTWBBIB-CSMHCCOUSA-N