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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38469
Molecular Scaffold
diN@@@Ri]hpj[fFjjjj`dPeRY@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N2[C@@H]1[C@@H]([C@H](C1)C3)[C@]13C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-5-2-8(1)4-9-3-6(9)7(5)8/h5-7,9H,1-4H2/t5?,6-,7+,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CINYPYFUDYVOGS-RIWIAUTPSA-N