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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
111576
Molecular Scaffold
dnf@@@RieBrlZjjkHbKH@
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]1[C@H]2N3[C@@H]1C[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14N/c1-2-6-7-3-5-4-8(6)9(5)7/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
YMXXSVCPZWZILI-ULAWRXDQSA-N