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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
108982
Molecular Scaffold
dnDH@@RfUBijjZRHd@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
OCC1=C[C@@H](C2)O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c8-4-5-1-6-3-7(2-5)9-6/h1,6-8H,2-4H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NKBWNBAEUYVPPB-BQBZGAKWSA-N