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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
38901
Molecular Scaffold
ditD@@yJYfHZZnjjjhhbKIT@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[C@H](CC3)[C@H]3O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-2-5-4(1)8-6-3-7(6)9-5/h4-7H,1-3H2/t4-,5+,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QDLIBLWIQWSIGA-RNGGSSJXSA-N