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January 28, 2026
C7H12
Datos Químicos de C7H12
ID
2441
Molecular Scaffold
dnD@@DjWrjZjjdBT`@
Molecular Formula
C7H12
Elemental Composition %
C: 36.8421052631579%
H: 63.1578947368421%
O: 0%
N: 0%
Weight
96.1723
Programa de Cálculo
G16
SMILES
C1[C@H]2CCC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12/c1-2-6-4-7(3-1)5-6/h6-7H,1-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SHOMMGQAMRXRRK-UHFFFAOYSA-N