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January 28, 2026
C8H10
Datos Químicos de C8H10
ID
16548
Molecular Scaffold
dad@@DiYZYnZjZQDr@
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]2C=CC[C@H]1C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10/c1-2-7-4-5-8(3-1)6-7/h1-2,4-5,7-8H,3,6H2/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VTYQQMGYHHVPMX-SFYZADRCSA-N