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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
83721
Molecular Scaffold
dadH@@RYUJfyjjiBeH@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
O[C@@H]([C@@H](CC1)[C@@H]1C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c8-6-3-4-1-2-5(4)7(6)9/h4-5,7,9H,1-3H2/t4-,5-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IGGXJEAWRMFZOC-XAHCXIQSSA-N