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January 28, 2026
C6H13N
Datos Químicos de C6H13N
ID
2338
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
CCCN1[C@H](C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H13N/c1-3-4-7-5-6(7)2/h6H,3-5H2,1-2H3/t6-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FPUZRUVNKYXTRI-PKPIPKONSA-N