Geometry & MOs

Info

ID:	66560
PubChem CID:	46504800
Reduced:	BrSN3O5C18H24 (1)
Stoich.:	ABC3D5E18F24 (1)
Weight, g/mol:	414.06128
ΔH_f, kcal/mol:	-192.64
Dipole, Da:	9.73
IP(EA), eV:	-8.61(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-(azepan-1-ylsulfonyl)-5-bromo-2,3-dihydroindol-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2=CC(=C(C=C21)S(=O)(=O)N3CCN(CC3)C(=O)OCC)Br

DOS

IR

Vibrations