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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
114408
Molecular Scaffold
dnDH@@RYoBifjjQHT@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
CO[C@@H](C1)[C@H](C2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-9-7-3-4-5(7)2-6(4)8/h4-5,7H,2-3H2,1H3/t4-,5+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IFPQJCWHDTWOTM-JCGDXUMPSA-N