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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
85546
Molecular Scaffold
dadH@@RYVifyjjiBSH@
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](C1)[C@H](C2)[C@H]2CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c8-5-1-4-2-6(4)7(9)3-5/h4,6-7,9H,1-3H2/t4-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OYKJNQJCWNFSCF-QXRNQMCJSA-N