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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
15570
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
C[C@@H]1C(C=O)=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-6-3-2-4-7(6)5-8/h4-6H,2-3H2,1H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXYQVSMERIHUIB-LURJTMIESA-N