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January 28, 2026
C8H10
Datos Químicos de C8H10
ID
18829
Molecular Scaffold
dnd@@DiYpbZfZjjIIbJL`@
Molecular Formula
C8H10
Elemental Composition %
C: 44.4444444444444%
H: 55.5555555555556%
O: 0%
N: 0%
Weight
106.167
Programa de Cálculo
G16
SMILES
CC1=C[C@@H]2[C@@H]3[C@H]1C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10/c1-4-2-6-7-3-5(4)8(6)7/h2,5-8H,3H2,1H3/t5-,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XHATWVIQURIPNI-OSMVPFSASA-N