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January 28, 2026
C7H12
Datos Químicos de C7H12
ID
1857
Molecular Scaffold
gKP@DiVj@@
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]1C=C[C@@H](C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12/c1-6-3-4-7(2)5-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PUPAPFTXLYVYPX-RNFRBKRXSA-N