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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
18037
Molecular Scaffold
dadH@@RfVKjZjjeHVH@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
C1[C@H]2C=CCO[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-2-6-3-4-7(6)8-5-1/h1-2,6-7H,3-5H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BJCAOUQUWCNETQ-RQJHMYQMSA-N