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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
78669
Molecular Scaffold
dfF@@@RiXSBJjjjpEDI@@
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]1[C@]2(C)N3[C@@H](C)[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14N/c1-4-6-5(2)9-7(6)8(4,9)3/h4-7,9H,1-3H3/t4-,5+,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KRTUUFAQAXGBBX-HNEXDWKRSA-N