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January 28, 2026
C6H13N
Datos Químicos de C6H13N
ID
1790
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H13N
Elemental Composition %
C: 30%
H: 65%
O: 0%
N: 5%
Weight
99.1762
Programa de Cálculo
G16
SMILES
CC[C@]1(C)N(C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H13N/c1-4-6(2)5-7(6)3/h4-5H2,1-3H3/t6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KKBPIHNOIYYAFJ-PKPIPKONSA-N