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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
11813
Molecular Scaffold
dnDH@@RYkBifjj@@
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](CC12CC2)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-5-4-7(2-3-7)6(5)8/h5H,2-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KEAPUBBYYVOENZ-RXMQYKEDSA-N