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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
84497
Molecular Scaffold
dnF@@@RfvDijijbD@
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]([C@@H](C)C=C1)[C@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-6-3-4-8(5-9-8)7(6)2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PZFCCLHTGSDWKS-CSMHCCOUSA-N