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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
105741
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H10O2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 10.5263157894737%
N: 0%
Weight
126.154
Programa de Cálculo
G16
SMILES
OC[C@]1(C=O)C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c8-5-7(6-9)3-1-2-4-7/h1,3,5,9H,2,4,6H2/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTVHXOAHTVCTSO-SSDOTTSWSA-N