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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
40983
Molecular Scaffold
diL@@Di[oBrj[aZjjjiEdIUFP@
Molecular Formula
C9H10
Elemental Composition %
C: 47.3684210526316%
H: 52.6315789473684%
O: 0%
N: 0%
Weight
118.178
Programa de Cálculo
G16
SMILES
C(C1)[C@@H]2[C@@]11[C@H]3C=C[C@@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-2-6-8-5(1)9(6)4-3-7(8)9/h1-2,5-8H,3-4H2/t5-,6+,7-,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBLZTLCDQMZIAU-WUNNTHRKSA-N