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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
73113
Molecular Scaffold
dadD@@YIeTj[fjjhJ@@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
C[C@@]1(CC(C2)=O)[C@H]2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-7-3-5(8)2-6(7)9-4-7/h6H,2-4H2,1H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LWWBHDWHWSHSBE-RQJHMYQMSA-N