Geometry & MOs

Info

ID:	244970
PubChem CID:	99431764
Reduced:	BrSN2O5C17H21 (1)
Stoich.:	ABC2D5E17F21 (1)
Weight, g/mol:	444.03546
ΔH_f, kcal/mol:	-173.79
Dipole, Da:	8.04
IP(EA), eV:	-9.17(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

Drug info:

PubChemData

Smile

C1CCN(C1)[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C3=CC4=C(C(=C3)Br)OCCO4

DOS

IR

Vibrations