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January 28, 2026
C7H11N
Datos Químicos de C7H11N
ID
13075
Molecular Scaffold
gBP@DiVj`@
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@@H]1[C@H](CC#N)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11N/c1-6-2-3-7(6)4-5-8/h6-7H,2-4H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLPSBZNTFNKLLJ-BQBZGAKWSA-N