Geometry & MOs

Info

ID:	66610
PubChem CID:	46504897
Reduced:	BrSN2O3C19H29 (1)
Stoich.:	ABC2D3E19F29 (1)
Weight, g/mol:	545.05956
ΔH_f, kcal/mol:	-130.05
Dipole, Da:	9.21
IP(EA), eV:	-8.93(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-bromo-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2=CC(=C(C=C21)S(=O)(=O)N(CC(C)C)CC(C)C)Br

DOS

IR

Vibrations