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January 28, 2026
C7H12
Datos Químicos de C7H12
ID
2481
Molecular Scaffold
gGp@DjWTvjjPeP@
Molecular Formula
C7H12
Elemental Composition %
C: 36.8421052631579%
H: 63.1578947368421%
O: 0%
N: 0%
Weight
96.1723
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@H](C2)C[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12/c1-5-2-6-3-7(5)4-6/h5-7H,2-4H2,1H3/t5-,6?,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LXXKDDBRIQNJDI-VTSJMVTISA-N