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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
40422
Molecular Scaffold
ditH@@RgiXRfxZjfjrEdj@@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C1[C@]2([C@@H]3OC3)C=CC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-6-4-8(6,3-1)7-5-9-7/h1,3,6-7H,2,4-5H2/t6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XPBVERDSORWPCI-BIIVOSGPSA-N