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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
17543
Molecular Scaffold
daTH@@RffqbinjjjdRM@@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
C(C1)C11O[C@H](C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-2-7(1)4-5-3-6(5)8-7/h5-6H,1-4H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QDDPUBIPJUSGJA-PHDIDXHHSA-N