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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
79248
Molecular Scaffold
dfF@@@RiXSBJjjjPDb@
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@H]1N2[C@]3(C)[C@@]1(C)C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14N/c1-5-7(2)4-6-8(7,3)9(5)6/h5-6,9H,4H2,1-3H3/t5-,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DEPZAQGRTORLFC-YWIQKCBGSA-N