Geometry & MOs

Info

ID:	294663
PubChem CID:	117479978
Reduced:	BrNO2C13H16 (1)
Stoich.:	ABC2D13E16 (1)
Weight, g/mol:	297.03644
ΔH_f, kcal/mol:	-52.89
Dipole, Da:	1.35
IP(EA), eV:	-9.01(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine

Drug info:

PubChemData

Smile

C1CC(C1)(CN)C2=C(C=CC3=C2COCO3)Br

DOS

IR

Vibrations