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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
14036
Molecular Scaffold
dadH@@RfmRfzjjd@@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
C1C2(CC=CC2)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-2-4-7(3-1)5-6-8-7/h1-2H,3-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JDBWXEOXJRUETR-UHFFFAOYSA-N