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January 28, 2026
C7H14
Datos Químicos de C7H14
ID
3012
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H14
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
98.1882
Programa de Cálculo
G16
SMILES
CC[C@@H](C)C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H14/c1-3-6(2)7-4-5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INSSHDIMRIMVLZ-ZCFIWIBFSA-N