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January 28, 2026
C7H11N
Datos Químicos de C7H11N
ID
8146
Molecular Scaffold
gGx@@eJqFuSTd@
Molecular Formula
C7H11N
Elemental Composition %
C: 36.8421052631579%
H: 57.8947368421053%
O: 0%
N: 5.26315789473684%
Weight
109.171
Programa de Cálculo
G16
SMILES
C[C@]12N[C@@H]1C=C(C)C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11N/c1-5-3-6-7(2,4-5)8-6/h3,6,8H,4H2,1-2H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WXDYKIBSRQGXGW-BQBZGAKWSA-N