Geometry & MOs

Info

ID:	295178
PubChem CID:	117520573
Reduced:	BrSN3O3C13H14 (1)
Stoich.:	ABC3D3E13F14 (1)
Weight, g/mol:	372.05724
ΔH_f, kcal/mol:	-40.79
Dipole, Da:	8.38
IP(EA), eV:	-8.7(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(9-bromo-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetate

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC(=C(C=C2)OC3CS(=O)(=O)C3)Br)N

DOS

IR

Vibrations