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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
133845
Molecular Scaffold
datH@@RfUSBjn[jjjjjDdqEN`OxaduCP
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O[C@]12[C@H]3O[C@@H]4[C@H]3[C][C@H]2[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-7-3-1-2-5(4(3)7)9-6(2)7/h2-6,8H/t2-,3-,4-,5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MSVLFLYRMVPTEV-UNBHBIEYSA-N