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January 28, 2026
C7H11N
Datos Químicos de C7H11N
ID
15380
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H11N
Elemental Composition %
C: 36.8421052631579%
H: 57.8947368421053%
O: 0%
N: 5.26315789473684%
Weight
109.171
Programa de Cálculo
G16
SMILES
CCC[C@@H](C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11N/c1-2-3-6-4-7(6)5-8/h6-7H,2-4H2,1H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UPWYEYGVSZGYEF-RQJHMYQMSA-N