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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
67101
Molecular Scaffold
dav@@@RimPdhfkjjjjHHbIT`@
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)N4[C@@H]2[C@]13CC4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-5-4-8(7)2-3-9(7)6(5)8/h5-6,9H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BSXZHZPZSQNIGG-RULNZFCNSA-N