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January 28, 2026
C8H10
Datos Químicos de C8H10
ID
20201
Molecular Scaffold
daT@@DjYRhfkjjjh`TPeTABAbX
Molecular Formula
C8H10
Elemental Composition %
C: 44.4444444444444%
H: 55.5555555555556%
O: 0%
N: 0%
Weight
106.167
Programa de Cálculo
G16
SMILES
C(C1)[C@H]2[C@H]3[C@]1[CH]C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11/c1-3-6-7-4-2-5(1)8(6)7/h1,5-8H,2-4H2/t5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MOFJCDYITVKYCU-CWKFCGSDSA-N