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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
14263
Molecular Scaffold
dadH@@RfWPfzjeiHRH@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[C@H]1C=CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-2-4-7-5-6(3-1)8-7/h1-4,6-7H,5H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VBCPJNZMDWENPX-RNFRBKRXSA-N