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January 28, 2026
C7H10O
Datos Químicos de C7H10O
ID
19908
Molecular Scaffold
dfDH@@ReXSBJjjjJDdqE@@
Molecular Formula
C7H10O
Elemental Composition %
C: 38.8888888888889%
H: 55.5555555555556%
O: 5.55555555555556%
N: 0%
Weight
110.155
Programa de Cálculo
G16
SMILES
CC[C@@H]1[C@@H]2[C@@H]3O[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O/c1-2-3-4-5(3)7-6(4)8-7/h3-7H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZXHCIJQIPGBIJT-BNWJMWRWSA-N