Geometry & MOs

Info

ID:	244969
PubChem CID:	99431763
Reduced:	SN4O4C21H30 (1)
Stoich.:	AB4C4D21E30 (1)
Weight, g/mol:	444.03546
ΔH_f, kcal/mol:	-162.27
Dipole, Da:	9.14
IP(EA), eV:	-8.68(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-N-[(3S,4R)-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=CC=C(C=C3)N4CCC[C@@H](C4)C(=O)N

DOS

IR

Vibrations