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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
37762
Molecular Scaffold
dit@@DiYfn[fEjjZbRXfgP@
Molecular Formula
C9H10
Elemental Composition %
C: 47.3684210526316%
H: 52.6315789473684%
O: 0%
N: 0%
Weight
118.178
Programa de Cálculo
G16
SMILES
C([C@H]12)[C@H]3C=C[C@@H]1[C@@H]2C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-3-7-8-4-2-6(1)5-9(7)8/h1-4,6-9H,5H2/t6-,7+,8-,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RHNDWILNXCGXLR-SPJNRGJMSA-N