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January 28, 2026
C7H10O2
Datos Químicos de C7H10O2
ID
79521
Molecular Scaffold
dndH@@RfuLPjZjjhhbKHR@
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@@H]([C@H]1[C@@H]2O[C@H]1[C@@H]21)[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10O2/c1-2-3-6-4(5(2)8)7(3)9-6/h2-8H,1H3/t2-,3-,4+,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PPVLYIBDFSQVFY-XQCVOTFFSA-N