Geometry & MOs

Info

ID:	295017
PubChem CID:	117511838
Reduced:	BrN2O3C13H19 (1)
Stoich.:	AB2C3D13E19 (1)
Weight, g/mol:	331.103142
ΔH_f, kcal/mol:	-48.44
Dipole, Da:	3.97
IP(EA), eV:	-8.85(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1CC(C1)OC2=C(C=C(C=C2OC)Br)CNOC

DOS

IR

Vibrations