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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
70487
Molecular Scaffold
gJp@DjYdZjiH@
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@@]12[C@H](CC=O)C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c8-2-1-5-3-6-4-7(5,6)9/h2,5-6,9H,1,3-4H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZBVAQEOEVLHJNI-QYNIQEEDSA-N