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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19382
Molecular Scaffold
daTH@@RYipbzfZjjdqE@@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=C1C2(CC2)[C@H]2[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-6-4-3-5(4)7(6)1-2-7/h4-5H,1-3H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMBHTBCBLGXNSB-RFZPGFLSSA-N