Geometry & MOs

Info

ID:	66717
PubChem CID:	46505128
Reduced:	BrSN3O3C21H30 (1)
Stoich.:	ABC3D3E21F30 (1)
Weight, g/mol:	505.10348
ΔH_f, kcal/mol:	-120.04
Dipole, Da:	3.89
IP(EA), eV:	-8.51(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1CC2=CC(=C(C=C2N1C(=O)C)S(=O)(=O)N3CCN(CC3)C4CCCCC4)Br

DOS

IR

Vibrations