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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
79584
Molecular Scaffold
dfF@@@ReXSBJjjjQDT@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
C[C@]12[C@@]3(C)N(C)[C@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-7-4-5(7)6-8(7,2)9(6)3/h5-6H,4H2,1-3H3/t5-,6+,7-,8-,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WKQWZJXUGGUBFV-MXZFFHJUSA-N