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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
87823
Molecular Scaffold
dnf@@@ReZDpjZjjjD`@
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](C1)[C@@]11[C@]2(C)N[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-5-3-8(5)4-6-7(8,2)9-6/h5-6,9H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XAVPQSZOCUULOF-ULAWRXDQSA-N