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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
37604
Molecular Scaffold
diT@@DiVUaxUjjiLPpG|IVC`
Molecular Formula
C9H10
Elemental Composition %
C: 47.3684210526316%
H: 52.6315789473684%
O: 0%
N: 0%
Weight
118.178
Programa de Cálculo
G16
SMILES
C1[C@]2CCC=C=C[C@@H]1[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H11/c1-2-4-8-6-9(7-8)5-3-1/h1,5-6,8-9H,2,4,7H2/t3?,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTUWKJVXDCYZHV-WEKSIJLOSA-N