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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
109971
Molecular Scaffold
gBP@DiVj`@
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](C)C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-3-8-6(2)4-7(8)5-9/h6-8H,3-4H2,1-2H3/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GLQGEGJLVDIEJM-CSMHCCOUSA-N