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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
88610
Molecular Scaffold
daV@@@rRJFIeMWUUUVQBeH@
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)N1[C@H]1[C@H]2C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-5-4-9(5)8-6-2-7(8)3-6/h5-8H,2-4H2,1H3/t5-,6?,7?,8?,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NFGFCGXGRYBAJA-YJMOEEQWSA-N