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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
86101
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
CC(C[C@@H]1O)=C[C@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-5-2-6(4-8)7(9)3-5/h2,4,6-7,9H,3H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INXKHFAEYTXRPL-BQBZGAKWSA-N