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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
41863
Molecular Scaffold
ditH@@RfU|jfxZjjiJEbjL`@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C([C@@H]12)O[C@@H]3[C@H]2[C@H]1C=CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-5-6-4-9-7(3-1)8(5)6/h1-2,5-8H,3-4H2/t5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FVPTXAFZZJMTSS-OOJXKGFFSA-N