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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
111578
Molecular Scaffold
dnf@@@rRJEBrjZjjh`TPiR@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
CC[C@@H]([C@H]1C2)[C@H]3[C@@H]1N2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14N/c1-2-5-6-3-9-4-7(5)8(6)9/h5-9H,2-4H2,1H3/t5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DDXGUFDOMLIWAX-WCTZXXKLSA-N