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January 28, 2026
C8H10
Datos Químicos de C8H10
ID
19094
Molecular Scaffold
dat@@DjYtkBqjzjjjfAPdVPeT@
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]([C@H]2C3)[C@H]4[C@@H]2[C@@H]3[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10/c1-3-5-2-6-4(1)7(3)8(5)6/h3-8H,1-2H2/t3-,4-,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PEFZFWPODUHDJZ-ACQOQSQZSA-N