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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
39558
Molecular Scaffold
dit@@Di[WBJnEjjjTQU@@
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]2C11[C@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-3-7-8-4-2-6-9(7,8)5-1/h1-4,7-8H,5-6H2/t7-,8+,9?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ILLSYFNSAAMNEW-JVHMLUBASA-N