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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
103244
Molecular Scaffold
dfDH@@ReXSBJjjjJDdqE@@
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([C@@H]2[C@@H]3O[C@@H]3[C@@H]12)OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-7(8-2)3-4(7)6-5(3)9-6/h3-6H,1-2H3/t3-,4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NJFMFHUKFOMXCK-BNWJMWRWSA-N