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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
42592
Molecular Scaffold
diLD@@IIf[IjyaxVjjjfRXjSKhL@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C1[C@H]2O[C@H]3[C@@H]1[C@H]1[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-5-4-1-2-3(1)7(5)9-6(2)4/h1-4,6-7H/t1-,2+,3+,4-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRPBUELNUNAMIV-SIYNDFGYSA-N