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January 28, 2026
C8H10
Datos Químicos de C8H10
ID
19729
Molecular Scaffold
daT@@DiYJf[fjjhdVPdr@
Molecular Formula
C8H10
Elemental Composition %
C: 44.4444444444444%
H: 55.5555555555556%
O: 0%
N: 0%
Weight
106.167
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@H]3C=C[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10/c1-2-7-6-3-5(1)8(7)4-6/h1-2,5-8H,3-4H2/t5-,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DQGIGFNFYRMNNI-YWIQKCBGSA-N