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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
112097
Molecular Scaffold
gOp`@dfUkZjP@
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@@H](C=CCO1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-2-6-4-3-5-9-7(6)8/h3-4,6H,2,5H2,1H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QBFSOJMOAMZZOH-LURJTMIESA-N