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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
12000
Molecular Scaffold
gGp@Di[DujjRQP@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
C[C@]1(C=C[C@@H]2[C@H]1C2)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-7(8)3-2-5-4-6(5)7/h2-3,5-6,8H,4H2,1H3/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PCJCAYPYVCTCJO-RRKCRQDMSA-N