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January 28, 2026
C8H8
Datos Químicos de C8H8
ID
20245
Molecular Scaffold
dat@@DjY|JfkfzjjjfBQBeIirABAbX
Molecular Formula
C8H8
Elemental Composition %
C: 50%
H: 50%
O: 0%
N: 0%
Weight
104.152
Programa de Cálculo
G16
SMILES
C1[C@@]2[C@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]1[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9/c1-3-2-5-7-4(1)6(3)8(5)7/h2-8H,1H2/t3-,4+,5-,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZKJBDSUUXHYIGM-KNRMECKQSA-N