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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
82759
Molecular Scaffold
dnd@@DjYRlHfjjjpEBI@@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
O[C@@H]([C@@H]1[C@H](C2)[C@H]3C1)[C@]23O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c8-6-3-1-5-4(3)2-7(5,6)9/h3-6,8-9H,1-2H2/t3-,4-,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GXBRPKIKIRSNQJ-NEVCITSRSA-N