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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
39552
Molecular Scaffold
dit@@DiYjinEjjjRRDjcP@
Molecular Formula
C9H10
Elemental Composition %
C: 47.3684210526316%
H: 52.6315789473684%
O: 0%
N: 0%
Weight
118.178
Programa de Cálculo
G16
SMILES
C1C=C[C@H]2[C@H]3C=C[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-2-6-4-5-8-7(3-1)9(6)8/h1,3-9H,2H2/t6-,7-,8-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VELJPEJQBZIAKZ-JBDRJPRFSA-N